heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate

C17H24ClNO3 — CID 91716467

IUPACheptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO3/c1-3-4-5-6-7-12-22-16(20)13-19(2)17(21)14-8-10-15(18)11-9-14/h8-11H,3-7,12-13H2,1-2H3
InChIKeyCWCMESYKQQFSHA-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.93
Rot. Bonds9

About heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate

heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate (PubChem CID 91716467) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Nameheptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
PubChem CID91716467
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nameheptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO3/c1-3-4-5-6-7-12-22-16(20)13-19(2)17(21)14-8-10-15(18)11-9-14/h8-11H,3-7,12-13H2,1-2H3
InChIKeyCWCMESYKQQFSHA-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716470
undecyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 91711919
dodecyl 2-[(4-methoxybenzoyl)-methylamino]acetate
CID 91715321
butyl 2-[methyl-(4-methylbenzoyl)amino]acetate
CID 91710677
octyl 2-[(2-chlorobenzoyl)-methylamino]acetate
CID 91716463
undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710673
octyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710670
decyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710672
decyl 2-[(2-fluorobenzoyl)-methylamino]acetate
CID 91711916
octyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715450
hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715049
pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate
CID 91711909

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate?
The IUPAC name of heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate (CID 91716467) is heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate.
What is the SMILES notation for heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate?
The canonical SMILES for heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate is CCCCCCCOC(=O)CN(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate?
The InChIKey is CWCMESYKQQFSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-3-4-5-6-7-12-22-16(20)13-19(2)17(21)14-8-10-15(18)11-9-14/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate?
heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate has a molecular weight of 325.84 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate is sourced from PubChem (CID 91716467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).