7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid

C21H26N2O3 — CID 10383503

IUPAC7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid
SMILESNC(=O)Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H26N2O3/c22-21(26)23-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(24)25/h7-14H,1-6,15H2,(H,24,25)(H3,22,23,26)
InChIKeyPBDRPBFECGUOAU-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.35
Rot. Bonds10

About 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid

7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid (PubChem CID 10383503) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid
PubChem CID10383503
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid
SMILESNC(=O)Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H26N2O3/c22-21(26)23-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(24)25/h7-14H,1-6,15H2,(H,24,25)(H3,22,23,26)
InChIKeyPBDRPBFECGUOAU-UHFFFAOYSA-N
XLogP4.35
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid 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 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid (CID 10383503) is 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid is NC(=O)Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid?
The InChIKey is PBDRPBFECGUOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c22-21(26)23-19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(24)25/h7-14H,1-6,15H2,(H,24,25)(H3,22,23,26).
What are the key properties of 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid?
7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid has a molecular weight of 354.45 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]heptanoic acid is sourced from PubChem (CID 10383503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).