2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid

C15H21ClN2O3 — CID 62984958

IUPAC2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-5-13(14(19)20)18(4)15(21)17(3)10(2)11-7-6-8-12(16)9-11/h6-10,13H,5H2,1-4H3,(H,19,20)
InChIKeyKTSVOBZUGVGFLD-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.25
Rot. Bonds5

About 2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid

2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid (PubChem CID 62984958) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
PubChem CID62984958
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3/c1-5-13(14(19)20)18(4)15(21)17(3)10(2)11-7-6-8-12(16)9-11/h6-10,13H,5H2,1-4H3,(H,19,20)
InChIKeyKTSVOBZUGVGFLD-UHFFFAOYSA-N
XLogP3.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62935268
(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 107566911
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
CID 62979257
4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992749
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984247
N-[1-(3-chlorophenyl)ethyl]-2-(ethylamino)-N,2-dimethylpropanamide
CID 62836468
N-[1-(3-chlorophenyl)ethyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62852041
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76979761
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid (CID 62984958) is 2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)N(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
The InChIKey is KTSVOBZUGVGFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-5-13(14(19)20)18(4)15(21)17(3)10(2)11-7-6-8-12(16)9-11/h6-10,13H,5H2,1-4H3,(H,19,20).
What are the key properties of 2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid?
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid is sourced from PubChem (CID 62984958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).