3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid

C14H19ClN2O3 — CID 82325352

IUPAC3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-16(2)8-9-17(7-6-13(18)19)14(20)11-4-3-5-12(15)10-11/h3-5,10H,6-9H2,1-2H3,(H,18,19)
InChIKeyMYJOFARDUNYPMT-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.82
Rot. Bonds7

About 3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid

3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid (PubChem CID 82325352) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
PubChem CID82325352
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-16(2)8-9-17(7-6-13(18)19)14(20)11-4-3-5-12(15)10-11/h3-5,10H,6-9H2,1-2H3,(H,18,19)
InChIKeyMYJOFARDUNYPMT-UHFFFAOYSA-N
XLogP1.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorobenzoyl)-ethylamino]acetic acid
CID 61021485
3-chloro-N,N-dipropylbenzamide
CID 669182
3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
CID 82325321
N-(2-bromoethyl)-3-chloro-N-ethylbenzamide
CID 80661039
3-[(3-carbamoylbenzoyl)-ethylamino]propanoic acid
CID 61006679
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
3-[carboxymethyl-(3-methylbenzoyl)amino]propanoic acid
CID 82324641
2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
CID 99819195
N-benzyl-3-chloro-N-propylbenzamide
CID 71026265
3-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]propanoic acid
CID 82324378
3-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide
CID 50779613
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid?
The IUPAC name of 3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid (CID 82325352) is 3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid is CN(C)CCN(CCC(=O)O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid?
The InChIKey is MYJOFARDUNYPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-16(2)8-9-17(7-6-13(18)19)14(20)11-4-3-5-12(15)10-11/h3-5,10H,6-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid?
3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid has a molecular weight of 298.77 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 82325352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).