N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C18H35IN6O — CID 111383300

IUPACN-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(C)Cn1nc(C)cc1C.I
InChIInChI=1S/C18H34N6O.HI/c1-8-19-17(21-11-16(25)22-18(5,6)7)20-10-13(2)12-24-15(4)9-14(3)23-24;/h9,13H,8,10-12H2,1-7H3,(H,22,25)(H2,19,20,21);1H
InChIKeyDPXCHJKORQBSFU-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.22
Rot. Bonds7

About N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111383300) has the molecular formula C18H35IN6O and a molecular weight of 478.42 g/mol. Its IUPAC name is N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111383300
Molecular FormulaC18H35IN6O
Molecular Weight478.42 g/mol
Exact Mass478.19
IUPAC NameN-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(C)Cn1nc(C)cc1C.I
InChIInChI=1S/C18H34N6O.HI/c1-8-19-17(21-11-16(25)22-18(5,6)7)20-10-13(2)12-24-15(4)9-14(3)23-24;/h9,13H,8,10-12H2,1-7H3,(H,22,25)(H2,19,20,21);1H
InChIKeyDPXCHJKORQBSFU-UHFFFAOYSA-N
XLogP2.22
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180705
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672350
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900925
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 111200595
N-tert-butyl-2-[[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382557
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
tert-butyl N-[3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887163
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine
CID 111846299
3-[[N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942025
(E)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylpent-2-enamide
CID 94186074
N-tert-butyl-2-[[ethylamino-(3-methylbutylamino)methylidene]amino]acetamide;hydroiodide
CID 110978288
N-tert-butyl-2-[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111584064

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111383300) is N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC(C)Cn1nc(C)cc1C.I.
What is the InChIKey of N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is DPXCHJKORQBSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O.HI/c1-8-19-17(21-11-16(25)22-18(5,6)7)20-10-13(2)12-24-15(4)9-14(3)23-24;/h9,13H,8,10-12H2,1-7H3,(H,22,25)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111383300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).