pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate

C16H23ClN2O3 — CID 11381825

IUPACpentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate
SMILESCCCCCOC(=O)CCCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O3/c1-2-3-4-11-22-15(20)9-6-10-18-16(21)19-14-8-5-7-13(17)12-14/h5,7-8,12H,2-4,6,9-11H2,1H3,(H2,18,19,21)
InChIKeyYEMMEIWNEYEUMQ-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.98
Rot. Bonds9

About pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate

pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate (PubChem CID 11381825) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate.

Molecular Properties

Compound Namepentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate
PubChem CID11381825
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Namepentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate
SMILESCCCCCOC(=O)CCCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O3/c1-2-3-4-11-22-15(20)9-6-10-18-16(21)19-14-8-5-7-13(17)12-14/h5,7-8,12H,2-4,6,9-11H2,1H3,(H2,18,19,21)
InChIKeyYEMMEIWNEYEUMQ-UHFFFAOYSA-N
XLogP3.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate?
The IUPAC name of pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate (CID 11381825) is pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate.
What is the SMILES notation for pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate?
The canonical SMILES for pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate is CCCCCOC(=O)CCCNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate?
The InChIKey is YEMMEIWNEYEUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-2-3-4-11-22-15(20)9-6-10-18-16(21)19-14-8-5-7-13(17)12-14/h5,7-8,12H,2-4,6,9-11H2,1H3,(H2,18,19,21).
What are the key properties of pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate?
pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate has a molecular weight of 326.82 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[(3-chlorophenyl)carbamoylamino]butanoate is sourced from PubChem (CID 11381825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).