N-{[(4-chlorophenyl)amino]carbonylamino}octanamide

C15H22ClN3O2 — CID 4170220

IUPAC1-(4-chlorophenyl)-3-(octanoylamino)urea
SMILESCCCCCCCC(=O)NNC(=O)NC1=CC=C(C=C1)Cl
InChIInChI=1S/C15H22ClN3O2/c1-2-3-4-5-6-7-14(20)18-19-15(21)17-13-10-8-12(16)9-11-13/h8-11H,2-7H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyNYUOKXRTLQHDQL-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.10
Rot. Bonds7

About N-{[(4-chlorophenyl)amino]carbonylamino}octanamide

N-{[(4-chlorophenyl)amino]carbonylamino}octanamide (PubChem CID 4170220) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(octanoylamino)urea.

Molecular Properties

Compound NameN-{[(4-chlorophenyl)amino]carbonylamino}octanamide
PubChem CID4170220
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name1-(4-chlorophenyl)-3-(octanoylamino)urea
SMILESCCCCCCCC(=O)NNC(=O)NC1=CC=C(C=C1)Cl
InChIInChI=1S/C15H22ClN3O2/c1-2-3-4-5-6-7-14(20)18-19-15(21)17-13-10-8-12(16)9-11-13/h8-11H,2-7H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyNYUOKXRTLQHDQL-UHFFFAOYSA-N
XLogP4.10
TPSA70.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity318

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-(cyclopropylcarbonyl)hydrazinecarboxamide
CID 831821
N-{[(3-chlorophenyl)amino]carbonylamino}-3-phenylpropanamide
CID 5238384
N-{[(3-chloro-2-methylphenyl)amino]carbonylamino}-3-phenylpropanamide
CID 24819047
N-(3-chlorophenyl)-2-(phenylacetyl)hydrazinecarboxamide
CID 841948
N-(((4-chlorophenyl)carbamothioyl)amino)-2-phenylacetamide
CID 848934
N-(4-Chlorophenyl)hexadecanamide
CID 303271
N-(3,4-dichlorophenyl)-2-(phenylacetyl)hydrazinecarboxamide
CID 1581164
N-(3-chlorophenyl)-2-[(2-phenylcyclopropyl)carbonyl]hydrazinecarboxamide
CID 2838470
1-[[9-Oxo-9-[2-(phenylcarbamoyl)hydrazinyl]nonanoyl]amino]-3-phenylurea
CID 3123939
N-(4-Chlorophenyl)-N'-(hydroxymethylidene)carbamohydrazonic acid
CID 379568
1-Acetyl-4-(4-CL phenyl) semicarbazide
CID 86934
4-(4-Chlorophenyl)-1-phenylsemicarbazide
CID 4167003

Frequently Asked Questions

What is the IUPAC name of N-{[(4-chlorophenyl)amino]carbonylamino}octanamide?
The IUPAC name of N-{[(4-chlorophenyl)amino]carbonylamino}octanamide (CID 4170220) is 1-(4-chlorophenyl)-3-(octanoylamino)urea.
What is the SMILES notation for N-{[(4-chlorophenyl)amino]carbonylamino}octanamide?
The canonical SMILES for N-{[(4-chlorophenyl)amino]carbonylamino}octanamide is CCCCCCCC(=O)NNC(=O)NC1=CC=C(C=C1)Cl.
What is the InChIKey of N-{[(4-chlorophenyl)amino]carbonylamino}octanamide?
The InChIKey is NYUOKXRTLQHDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-2-3-4-5-6-7-14(20)18-19-15(21)17-13-10-8-12(16)9-11-13/h8-11H,2-7H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of N-{[(4-chlorophenyl)amino]carbonylamino}octanamide?
N-{[(4-chlorophenyl)amino]carbonylamino}octanamide has a molecular weight of 311.81 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-{[(4-chlorophenyl)amino]carbonylamino}octanamide is sourced from PubChem (CID 4170220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).