methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate

C14H18ClNO3 — CID 80973104

IUPACmethyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-4-16(6-5-13(17)19-3)14(18)11-7-10(2)8-12(15)9-11/h7-9H,4-6H2,1-3H3
InChIKeyWMUWPNPRBPFHOR-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.67
Rot. Bonds5

About methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate

methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate (PubChem CID 80973104) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
PubChem CID80973104
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Namemethyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-4-16(6-5-13(17)19-3)14(18)11-7-10(2)8-12(15)9-11/h7-9H,4-6H2,1-3H3
InChIKeyWMUWPNPRBPFHOR-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide
CID 81324424
methyl 3-[(3,5-dimethoxybenzoyl)-ethylamino]propanoate
CID 61007489
methyl 3-[(3,5-dimethylbenzoyl)-(2-methoxyethyl)amino]propanoate
CID 78959076
methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate
CID 54898933
methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate
CID 61010031
methyl 2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetate
CID 103826884
methyl 3-[ethyl-(4-propan-2-ylbenzoyl)amino]propanoate
CID 61008740
3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide
CID 81324581
methyl 3-[ethyl-(3-fluorobenzoyl)amino]propanoate
CID 54898552
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
methyl 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-ethylamino]propanoate
CID 61010166
methyl 3-[ethyl-(2-fluoropyridine-4-carbonyl)amino]propanoate
CID 103633415

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate?
The IUPAC name of methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate (CID 80973104) is methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate?
The InChIKey is WMUWPNPRBPFHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-4-16(6-5-13(17)19-3)14(18)11-7-10(2)8-12(15)9-11/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate?
methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate has a molecular weight of 283.76 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate is sourced from PubChem (CID 80973104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).