N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide

C33H50N2O2 — CID 88679989

IUPACN'-(2,3,4,5-tetracyclohexylphenyl)propanediamide
SMILESNC(=O)CC(=O)Nc1cc(C2CCCCC2)c(C2CCCCC2)c(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C33H50N2O2/c34-29(36)22-30(37)35-28-21-27(23-13-5-1-6-14-23)31(24-15-7-2-8-16-24)33(26-19-11-4-12-20-26)32(28)25-17-9-3-10-18-25/h21,23-26H,1-20,22H2,(H2,34,36)(H,35,37)
InChIKeyIPNVLRVEWYNLHX-UHFFFAOYSA-N
MW506.78 g/mol
LogP8.69
Rot. Bonds7

About N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide

N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide (PubChem CID 88679989) has the molecular formula C33H50N2O2 and a molecular weight of 506.78 g/mol. Its IUPAC name is N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide.

Molecular Properties

Compound NameN'-(2,3,4,5-tetracyclohexylphenyl)propanediamide
PubChem CID88679989
Molecular FormulaC33H50N2O2
Molecular Weight506.78 g/mol
Exact Mass506.39
IUPAC NameN'-(2,3,4,5-tetracyclohexylphenyl)propanediamide
SMILESNC(=O)CC(=O)Nc1cc(C2CCCCC2)c(C2CCCCC2)c(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C33H50N2O2/c34-29(36)22-30(37)35-28-21-27(23-13-5-1-6-14-23)31(24-15-7-2-8-16-24)33(26-19-11-4-12-20-26)32(28)25-17-9-3-10-18-25/h21,23-26H,1-20,22H2,(H2,34,36)(H,35,37)
InChIKeyIPNVLRVEWYNLHX-UHFFFAOYSA-N
XLogP8.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide 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 N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide?
The IUPAC name of N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide (CID 88679989) is N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide.
What is the SMILES notation for N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide?
The canonical SMILES for N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide is NC(=O)CC(=O)Nc1cc(C2CCCCC2)c(C2CCCCC2)c(C2CCCCC2)c1C1CCCCC1.
What is the InChIKey of N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide?
The InChIKey is IPNVLRVEWYNLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O2/c34-29(36)22-30(37)35-28-21-27(23-13-5-1-6-14-23)31(24-15-7-2-8-16-24)33(26-19-11-4-12-20-26)32(28)25-17-9-3-10-18-25/h21,23-26H,1-20,22H2,(H2,34,36)(H,35,37).
What are the key properties of N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide?
N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide has a molecular weight of 506.78 g/mol, XLogP of 8.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3,4,5-tetracyclohexylphenyl)propanediamide is sourced from PubChem (CID 88679989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).