(4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C24H33N7O5 — CID 89349698

IUPAC(4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILES[H]/N=C(C(=N\OCc1cccc(NC(=O)OC(C)C(C)C(C)(OC)OC)n1)/c1ccccc1)\N(C)/N=N/[H]
InChIInChI=1S/C24H33N7O5/c1-16(24(3,33-5)34-6)17(2)36-23(32)28-20-14-10-13-19(27-20)15-35-29-21(22(25)31(4)30-26)18-11-8-7-9-12-18/h7-14,16-17,25-26H,15H2,1-6H3,(H,27,28,32)/b25-22-,29-21-,30-26+
InChIKeyFAOXCDFWPHRWQW-PUDMIEQESA-N
MW499.57 g/mol
LogP4.44
Rot. Bonds12

About (4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

(4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 89349698) has the molecular formula C24H33N7O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name(4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID89349698
Molecular FormulaC24H33N7O5
Molecular Weight499.57 g/mol
Exact Mass499.25
IUPAC Name(4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILES[H]/N=C(C(=N\OCc1cccc(NC(=O)OC(C)C(C)C(C)(OC)OC)n1)/c1ccccc1)\N(C)/N=N/[H]
InChIInChI=1S/C24H33N7O5/c1-16(24(3,33-5)34-6)17(2)36-23(32)28-20-14-10-13-19(27-20)15-35-29-21(22(25)31(4)30-26)18-11-8-7-9-12-18/h7-14,16-17,25-26H,15H2,1-6H3,(H,27,28,32)/b25-22-,29-21-,30-26+
InChIKeyFAOXCDFWPHRWQW-PUDMIEQESA-N
XLogP4.44
TPSA154.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxyethyl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89349682
oxan-4-yl N-[6-[[(Z)-[2-[amino(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89349716
tert-butyl N-[6-[[(E)-[2-(hydroxyamino)-2-methylimino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 137071321
(2Z)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-N-hydroxy-N-methyl-2-phenylethanimidamide
CID 71626941
1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 136930939
tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 131741639
tert-butyl N-[6-[[[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 123503654
3-methoxy-2-methyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272926
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
2,2-bis(2-methoxyethoxy)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272897
N-[6-(aminooxymethyl)-2-pyridinyl]-3,3-dimethoxy-2,2-dimethylpropanamide
CID 89349742
but-3-ynyl-[6-[[(Z)-[2-(methylamino)-2-oxo-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamic acid
CID 89499308

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of (4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 89349698) is (4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for (4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for (4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is [H]/N=C(C(=N\OCc1cccc(NC(=O)OC(C)C(C)C(C)(OC)OC)n1)/c1ccccc1)\N(C)/N=N/[H].
What is the InChIKey of (4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is FAOXCDFWPHRWQW-PUDMIEQESA-N. The full InChI is InChI=1S/C24H33N7O5/c1-16(24(3,33-5)34-6)17(2)36-23(32)28-20-14-10-13-19(27-20)15-35-29-21(22(25)31(4)30-26)18-11-8-7-9-12-18/h7-14,16-17,25-26H,15H2,1-6H3,(H,27,28,32)/b25-22-,29-21-,30-26+.
What are the key properties of (4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
(4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 499.57 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethoxy-3-methylpentan-2-yl) N-[6-[[(Z)-[2-[diazenyl(methyl)amino]-2-imino-1-phenylethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 89349698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).