methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate

C15H20ClNO4 — CID 61031323

IUPACmethyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)CCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-17(9-8-15(19)21-3)14(18)7-5-11-4-6-13(20-2)12(16)10-11/h4,6,10H,5,7-9H2,1-3H3
InChIKeyGFNOVCVVKPEXRX-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.30
Rot. Bonds7

About methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate

methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate (PubChem CID 61031323) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate
PubChem CID61031323
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)CCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H20ClNO4/c1-17(9-8-15(19)21-3)14(18)7-5-11-4-6-13(20-2)12(16)10-11/h4,6,10H,5,7-9H2,1-3H3
InChIKeyGFNOVCVVKPEXRX-UHFFFAOYSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]acetate
CID 60713044
N-[(3,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 112792441
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050
N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 55512669
methyl 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]acetate
CID 43409176
3-(3-fluoro-4-methoxyphenyl)-N-(2-hydroxyethyl)-N-methylpropanamide
CID 110886057
N-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 51606705
3-(3-bromo-4-methoxyphenyl)-N-(2-hydroxyethyl)-N-methylpropanamide
CID 60740275
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 82131783
4-[3-(3-fluoro-4-methoxyphenyl)propanoyl-methylamino]butanoic acid
CID 119173051
3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
CID 115192735
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate (CID 61031323) is methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate is COC(=O)CCN(C)C(=O)CCc1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate?
The InChIKey is GFNOVCVVKPEXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-17(9-8-15(19)21-3)14(18)7-5-11-4-6-13(20-2)12(16)10-11/h4,6,10H,5,7-9H2,1-3H3.
What are the key properties of methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate?
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate has a molecular weight of 313.78 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate is sourced from PubChem (CID 61031323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).