4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid

C19H25N3O3 — CID 122015313

IUPAC4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESN#CCCCC(NC(=O)NC1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C19H25N3O3/c20-13-5-4-8-17(14-6-2-1-3-7-14)22-19(25)21-16-11-9-15(10-12-16)18(23)24/h1-3,6-7,15-17H,4-5,8-12H2,(H,23,24)(H2,21,22,25)
InChIKeyDXSZNKBUHNDTEH-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.36
Rot. Bonds7

About 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122015313) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122015313
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESN#CCCCC(NC(=O)NC1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C19H25N3O3/c20-13-5-4-8-17(14-6-2-1-3-7-14)22-19(25)21-16-11-9-15(10-12-16)18(23)24/h1-3,6-7,15-17H,4-5,8-12H2,(H,23,24)(H2,21,22,25)
InChIKeyDXSZNKBUHNDTEH-UHFFFAOYSA-N
XLogP3.36
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid 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

4-[(4-hydroxy-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122003330
1-cyclobutyl-3-(1-phenylpropyl)urea
CID 113233155
4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672295
4-(1,3-diphenylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674093
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006512
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
4-[(3-methyl-1-phenylbutyl)amino]cyclohexane-1-carboxylic acid
CID 65054767
4-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 61160281
4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674180
1-[cyano(phenyl)methyl]-3-cyclohexylurea
CID 54904474
4-[[(2R)-2-hydroxy-3-phenylpropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023942
1-(4-hydroxy-1-phenylbutyl)-3-(2-methylcyclopropyl)urea
CID 111456098

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122015313) is 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid is N#CCCCC(NC(=O)NC1CCC(C(=O)O)CC1)c1ccccc1.
What is the InChIKey of 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DXSZNKBUHNDTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c20-13-5-4-8-17(14-6-2-1-3-7-14)22-19(25)21-16-11-9-15(10-12-16)18(23)24/h1-3,6-7,15-17H,4-5,8-12H2,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122015313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).