N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide

C27H32N4O — CID 142271448

IUPACN-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide
SMILESC=CC(/C(N)=N/C1=NC1)C1CCC(CNC(=O)c2ccccc2C)(c2ccccc2)CC1
InChIInChI=1S/C27H32N4O/c1-3-22(25(28)31-24-17-29-24)20-13-15-27(16-14-20,21-10-5-4-6-11-21)18-30-26(32)23-12-8-7-9-19(23)2/h3-12,20,22H,1,13-18H2,2H3,(H,30,32)(H2,28,29,31)
InChIKeyCPVKIGBIQVDYJN-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.42
Rot. Bonds7

About N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide

N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide (PubChem CID 142271448) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide
PubChem CID142271448
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC NameN-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide
SMILESC=CC(/C(N)=N/C1=NC1)C1CCC(CNC(=O)c2ccccc2C)(c2ccccc2)CC1
InChIInChI=1S/C27H32N4O/c1-3-22(25(28)31-24-17-29-24)20-13-15-27(16-14-20,21-10-5-4-6-11-21)18-30-26(32)23-12-8-7-9-19(23)2/h3-12,20,22H,1,13-18H2,2H3,(H,30,32)(H2,28,29,31)
InChIKeyCPVKIGBIQVDYJN-UHFFFAOYSA-N
XLogP4.42
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-N-[(4-methyl-1-phenylcyclohexyl)methyl]ethenamine
CID 142271338
ethane;N-[[4-[2-(1-methoxybutan-2-yl)hydrazinyl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide
CID 142271283
prop-2-enyl N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]-N-methylcarbamate
CID 18009457
5-amino-2-methyl-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 120623335
[4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate
CID 89204009
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449030
N-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-2-methylbenzamide
CID 113090881
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449958
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
N-[[4-(4,4-difluoro-2-methylpentan-2-yl)-1-phenylcyclohexyl]methyl]-1-(2-methylphenyl)ethenamine;ethane;ethene
CID 142271459
N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 22267456
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide (CID 142271448) is N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide is C=CC(/C(N)=N/C1=NC1)C1CCC(CNC(=O)c2ccccc2C)(c2ccccc2)CC1.
What is the InChIKey of N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide?
The InChIKey is CPVKIGBIQVDYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-3-22(25(28)31-24-17-29-24)20-13-15-27(16-14-20,21-10-5-4-6-11-21)18-30-26(32)23-12-8-7-9-19(23)2/h3-12,20,22H,1,13-18H2,2H3,(H,30,32)(H2,28,29,31).
What are the key properties of N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide?
N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide has a molecular weight of 428.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 142271448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).