acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride

C68H106ClN9O6+2 — CID 160708767

IUPACacetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride
SMILESCC.CC(C)(C)/[N+](O)=C/c1cccnc1.CC(C)/C(c1cccnc1)=[N+](/O)C(C)(C)C.CC(C)C(c1cccnc1)N(O)C(C)(C)C.CC(N)=O.CC(ON(C(c1cccnc1)C(C)C)C(C)(C)C)c1ccccc1.Cl.O=Cc1ccccc1
InChIInChI=1S/C21H30N2O.C13H22N2O.C13H21N2O.C10H15N2O.C7H6O.C2H5NO.C2H6.ClH/c1-16(2)20(19-13-10-14-22-15-19)23(21(4,5)6)24-17(3)18-11-8-7-9-12-18;2*1-10(2)12(15(16)13(3,4)5)11-7-6-8-14-9-11;1-10(2,3)12(13)8-9-5-4-6-11-7-9;8-6-7-4-2-1-3-5-7;1-2(3)4;1-2;/h7-17,20H,1-6H3;6-10,12,16H,1-5H3;6-10,16H,1-5H3;4-8,13H,1-3H3;1-6H;1H3,(H2,3,4);1-2H3;1H/q;;2*+1;;;;
InChIKeyPOJJGPQNXLFKJP-UHFFFAOYSA-N
MW1181.11 g/mol
LogP15.71
Rot. Bonds13

About acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride

acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride (PubChem CID 160708767) has the molecular formula C68H106ClN9O6+2 and a molecular weight of 1181.11 g/mol. Its IUPAC name is acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride.

Molecular Properties

Compound Nameacetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride
PubChem CID160708767
Molecular FormulaC68H106ClN9O6+2
Molecular Weight1181.11 g/mol
Exact Mass1179.79
IUPAC Nameacetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride
SMILESCC.CC(C)(C)/[N+](O)=C/c1cccnc1.CC(C)/C(c1cccnc1)=[N+](/O)C(C)(C)C.CC(C)C(c1cccnc1)N(O)C(C)(C)C.CC(N)=O.CC(ON(C(c1cccnc1)C(C)C)C(C)(C)C)c1ccccc1.Cl.O=Cc1ccccc1
InChIInChI=1S/C21H30N2O.C13H22N2O.C13H21N2O.C10H15N2O.C7H6O.C2H5NO.C2H6.ClH/c1-16(2)20(19-13-10-14-22-15-19)23(21(4,5)6)24-17(3)18-11-8-7-9-12-18;2*1-10(2)12(15(16)13(3,4)5)11-7-6-8-14-9-11;1-10(2,3)12(13)8-9-5-4-6-11-7-9;8-6-7-4-2-1-3-5-7;1-2(3)4;1-2;/h7-17,20H,1-6H3;6-10,12,16H,1-5H3;6-10,16H,1-5H3;4-8,13H,1-3H3;1-6H;1H3,(H2,3,4);1-2H3;1H/q;;2*+1;;;;
InChIKeyPOJJGPQNXLFKJP-UHFFFAOYSA-N
XLogP15.71
TPSA194.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.11
LogP ≤ 515.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride with MolForge

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Related Compounds

[(1S)-1-pyridin-3-ylethyl] 4-formylbenzoate
CID 95346451
N-tert-butyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 58983683
3-(1-pyridin-3-ylethoxy)benzaldehyde
CID 82037066
pyridine-3-carbaldehyde;hydrate;hydrochloride
CID 87987230
hydrazine;pyridine-3-carbaldehyde
CID 174684947
2-[(2-amino-2-oxoethyl)-(2-amino-1-pyridin-3-ylpropyl)amino]acetamide
CID 62923105
2-hydroxy-3-methoxybenzaldehyde;pyridine-3-carboxylic acid
CID 175442040
2-[acetyl(propan-2-yl)amino]-2-pyridin-3-ylacetic acid
CID 55233795
3-(3,3-dimethylbutan-2-yl)pyridine
CID 59751404
2-(1-propan-2-ylpyrazol-3-yl)-1-pyridin-3-ylethanone
CID 64772423
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
(2S,3S)-4-methyl-3-phenyl-2-pyridin-3-ylpentanoic acid
CID 125491492

Frequently Asked Questions

What is the IUPAC name of acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride?
The IUPAC name of acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride (CID 160708767) is acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride.
What is the SMILES notation for acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride?
The canonical SMILES for acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride is CC.CC(C)(C)/[N+](O)=C/c1cccnc1.CC(C)/C(c1cccnc1)=[N+](/O)C(C)(C)C.CC(C)C(c1cccnc1)N(O)C(C)(C)C.CC(N)=O.CC(ON(C(c1cccnc1)C(C)C)C(C)(C)C)c1ccccc1.Cl.O=Cc1ccccc1.
What is the InChIKey of acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride?
The InChIKey is POJJGPQNXLFKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O.C13H22N2O.C13H21N2O.C10H15N2O.C7H6O.C2H5NO.C2H6.ClH/c1-16(2)20(19-13-10-14-22-15-19)23(21(4,5)6)24-17(3)18-11-8-7-9-12-18;2*1-10(2)12(15(16)13(3,4)5)11-7-6-8-14-9-11;1-10(2,3)12(13)8-9-5-4-6-11-7-9;8-6-7-4-2-1-3-5-7;1-2(3)4;1-2;/h7-17,20H,1-6H3;6-10,12,16H,1-5H3;6-10,16H,1-5H3;4-8,13H,1-3H3;1-6H;1H3,(H2,3,4);1-2H3;1H/q;;2*+1;;;;.
What are the key properties of acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride?
acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride has a molecular weight of 1181.11 g/mol, XLogP of 15.71, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride is sourced from PubChem (CID 160708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).