2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide

C25H34ClN3O2 — CID 18966478

IUPAC2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide
SMILESCCCCCN(CCCCC)C(=O)CN(C(=O)Nc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C25H34ClN3O2/c1-3-5-10-17-28(18-11-6-4-2)24(30)20-29(23-15-8-7-9-16-23)25(31)27-22-14-12-13-21(26)19-22/h7-9,12-16,19H,3-6,10-11,17-18,20H2,1-2H3,(H,27,31)
InChIKeyWLWMSPGNOAOVGK-UHFFFAOYSA-N
MW444.02 g/mol
LogP6.59
Rot. Bonds12

About 2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide

2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide (PubChem CID 18966478) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 g/mol. Its IUPAC name is 2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide.

Molecular Properties

Compound Name2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide
PubChem CID18966478
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC Name2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide
SMILESCCCCCN(CCCCC)C(=O)CN(C(=O)Nc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C25H34ClN3O2/c1-3-5-10-17-28(18-11-6-4-2)24(30)20-29(23-15-8-7-9-16-23)25(31)27-22-14-12-13-21(26)19-22/h7-9,12-16,19H,3-6,10-11,17-18,20H2,1-2H3,(H,27,31)
InChIKeyWLWMSPGNOAOVGK-UHFFFAOYSA-N
XLogP6.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylpropyl)-3-(3-chlorophenyl)-1-phenylurea
CID 13284551
N-(3-chlorophenyl)-N'-ethyl-N'-phenyloxamide
CID 108516466
N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4301120
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
2-[(3-chlorophenyl)carbamoylamino]-N,N-dipentylpentanamide
CID 57239303
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
1-butyl-3-(2,4-dichlorophenyl)-1-phenylurea
CID 51062904
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3-chlorophenyl)-1-phenylurea;hydrochloride
CID 22676695
2-(3-chloroanilino)-N,N-dipropylacetamide
CID 39367463
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide?
The IUPAC name of 2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide (CID 18966478) is 2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide.
What is the SMILES notation for 2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide?
The canonical SMILES for 2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide is CCCCCN(CCCCC)C(=O)CN(C(=O)Nc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide?
The InChIKey is WLWMSPGNOAOVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O2/c1-3-5-10-17-28(18-11-6-4-2)24(30)20-29(23-15-8-7-9-16-23)25(31)27-22-14-12-13-21(26)19-22/h7-9,12-16,19H,3-6,10-11,17-18,20H2,1-2H3,(H,27,31).
What are the key properties of 2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide?
2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide has a molecular weight of 444.02 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide is sourced from PubChem (CID 18966478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).