N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide

C24H29N5O2 — CID 58842288

IUPACN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C24H29N5O2/c1-26-23(28-17-25)29-19-12-14-24(15-13-19,18-8-4-3-5-9-18)16-27-22(30)20-10-6-7-11-21(20)31-2/h3-11,19H,12-16H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyKOVLCCTXFFVYIL-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.95
Rot. Bonds6

About N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide

N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide (PubChem CID 58842288) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
PubChem CID58842288
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
SMILESC/N=C(\NC#N)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C24H29N5O2/c1-26-23(28-17-25)29-19-12-14-24(15-13-19,18-8-4-3-5-9-18)16-27-22(30)20-10-6-7-11-21(20)31-2/h3-11,19H,12-16H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyKOVLCCTXFFVYIL-UHFFFAOYSA-N
XLogP2.95
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842452
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,6-dimethoxypyridine-3-carboxamide
CID 58842728
2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide
CID 89353808
1-[4-(aminomethyl)-4-phenylcyclohexyl]-3-cyano-2-methylguanidine;N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2,4-dimethoxybenzamide;N,N-diethylethanamine;2,4-dimethoxybenzoyl chloride
CID 159437217
N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 87449100
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-hydroxypyridine-2-carboxamide
CID 58842725
2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide
CID 58842799
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-(dimethylamino)acetamide
CID 58842423
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methyl-2-(methylamino)propanamide
CID 58842444
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methylsulfonylacetamide
CID 58842686
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305
ethyl N-[N'-benzyl-N-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]carbamimidoyl]carbamate
CID 58842525

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide (CID 58842288) is N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide is C/N=C(\NC#N)NC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.
What is the InChIKey of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
The InChIKey is KOVLCCTXFFVYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-26-23(28-17-25)29-19-12-14-24(15-13-19,18-8-4-3-5-9-18)16-27-22(30)20-10-6-7-11-21(20)31-2/h3-11,19H,12-16H2,1-2H3,(H,27,30)(H2,26,28,29).
What are the key properties of N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide?
N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide has a molecular weight of 419.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 58842288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).