4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide

C31H38N4O3 — CID 68828524

IUPAC4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide
SMILESCc1ccccc1CN(/C(N)=N/CC1CCCCC1)c1ccc(C(N)=O)cc1OCCOc1ccccc1
InChIInChI=1S/C31H38N4O3/c1-23-10-8-9-13-26(23)22-35(31(33)34-21-24-11-4-2-5-12-24)28-17-16-25(30(32)36)20-29(28)38-19-18-37-27-14-6-3-7-15-27/h3,6-10,13-17,20,24H,2,4-5,11-12,18-19,21-22H2,1H3,(H2,32,36)(H2,33,34)
InChIKeyWBHBSMHMOSMMDZ-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.45
Rot. Bonds11

About 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide

4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide (PubChem CID 68828524) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound Name4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide
PubChem CID68828524
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide
SMILESCc1ccccc1CN(/C(N)=N/CC1CCCCC1)c1ccc(C(N)=O)cc1OCCOc1ccccc1
InChIInChI=1S/C31H38N4O3/c1-23-10-8-9-13-26(23)22-35(31(33)34-21-24-11-4-2-5-12-24)28-17-16-25(30(32)36)20-29(28)38-19-18-37-27-14-6-3-7-15-27/h3,6-10,13-17,20,24H,2,4-5,11-12,18-19,21-22H2,1H3,(H2,32,36)(H2,33,34)
InChIKeyWBHBSMHMOSMMDZ-UHFFFAOYSA-N
XLogP5.45
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide (CID 68828524) is 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide is Cc1ccccc1CN(/C(N)=N/CC1CCCCC1)c1ccc(C(N)=O)cc1OCCOc1ccccc1.
What is the InChIKey of 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is WBHBSMHMOSMMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-23-10-8-9-13-26(23)22-35(31(33)34-21-24-11-4-2-5-12-24)28-17-16-25(30(32)36)20-29(28)38-19-18-37-27-14-6-3-7-15-27/h3,6-10,13-17,20,24H,2,4-5,11-12,18-19,21-22H2,1H3,(H2,32,36)(H2,33,34).
What are the key properties of 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide?
4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 514.67 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 68828524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).