2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate

C16H23ClN2O3 — CID 11381826

IUPAC2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate
SMILESCCCCCCC(=O)OCCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O3/c1-2-3-4-5-9-15(20)22-11-10-18-16(21)19-14-8-6-7-13(17)12-14/h6-8,12H,2-5,9-11H2,1H3,(H2,18,19,21)
InChIKeyACXWWJNSYFGSQF-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.98
Rot. Bonds9

About 2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate

2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate (PubChem CID 11381826) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate
PubChem CID11381826
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate
SMILESCCCCCCC(=O)OCCNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2O3/c1-2-3-4-5-9-15(20)22-11-10-18-16(21)19-14-8-6-7-13(17)12-14/h6-8,12H,2-5,9-11H2,1H3,(H2,18,19,21)
InChIKeyACXWWJNSYFGSQF-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 2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate?
The IUPAC name of 2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate (CID 11381826) is 2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate?
The canonical SMILES for 2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate is CCCCCCC(=O)OCCNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate?
The InChIKey is ACXWWJNSYFGSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-2-3-4-5-9-15(20)22-11-10-18-16(21)19-14-8-6-7-13(17)12-14/h6-8,12H,2-5,9-11H2,1H3,(H2,18,19,21).
What are the key properties of 2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate?
2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate 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 2-[(3-chlorophenyl)carbamoylamino]ethyl heptanoate is sourced from PubChem (CID 11381826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).