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

C14H19ClN2O3 — CID 82325321

IUPAC3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)C(=O)c1ccccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-16(2)9-10-17(8-7-13(18)19)14(20)11-5-3-4-6-12(11)15/h3-6H,7-10H2,1-2H3,(H,18,19)
InChIKeyCOFRWBOEOXTHOE-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.82
Rot. Bonds7

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

3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid (PubChem CID 82325321) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
PubChem CID82325321
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)C(=O)c1ccccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-16(2)9-10-17(8-7-13(18)19)14(20)11-5-3-4-6-12(11)15/h3-6H,7-10H2,1-2H3,(H,18,19)
InChIKeyCOFRWBOEOXTHOE-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

3-[(2-chlorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
CID 82325307
3-[3-(dimethylamino)propyl-(2-fluorobenzoyl)amino]propanoic acid
CID 82324770
3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
CID 82325352
3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid
CID 81267764
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
2-amino-3-chloro-N-[2-(dimethylamino)ethyl]-N-propylbenzamide
CID 115540587
N-[2-[acetyl-[2-(dimethylamino)ethyl]amino]ethyl]-2-chlorobenzamide
CID 113053554
3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324584
3-[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]propanoic acid
CID 82325130
3-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]propanoic acid
CID 82324378
3-[carboxymethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324586
3-[[2-[(2-chlorobenzoyl)amino]acetyl]-methylamino]propanoic acid
CID 60988640

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid?
The IUPAC name of 3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid (CID 82325321) is 3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid is CN(C)CCN(CCC(=O)O)C(=O)c1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid?
The InChIKey is COFRWBOEOXTHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-16(2)9-10-17(8-7-13(18)19)14(20)11-5-3-4-6-12(11)15/h3-6H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid?
3-[(2-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-[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 82325321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).