3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid

C14H19ClN2O3 — CID 119912081

IUPAC3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CCC(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-17(9-7-14(19)20)8-6-13(18)16-10-11-4-2-3-5-12(11)15/h2-5H,6-10H2,1H3,(H,16,18)(H,19,20)
InChIKeyVETXNRJKJXFKPF-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.75
Rot. Bonds8

About 3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid

3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid (PubChem CID 119912081) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid
PubChem CID119912081
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CCC(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-17(9-7-14(19)20)8-6-13(18)16-10-11-4-2-3-5-12(11)15/h2-5H,6-10H2,1H3,(H,16,18)(H,19,20)
InChIKeyVETXNRJKJXFKPF-UHFFFAOYSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 109021380
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CID 113116139
N-[(2-chlorophenyl)methyl]-4-oxopentanamide
CID 60636911
methyl 3-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methylamino]propanoate
CID 62011489
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
3-[benzyl(propan-2-yl)amino]-N-[(2-chlorophenyl)methyl]propanamide
CID 109021357
N-[(2-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
CID 113138353
3-[acetyl(cyclopentyl)amino]-N-[(2-chlorophenyl)methyl]propanamide
CID 113116338
N-[(2-chlorophenyl)methyl]tetradecanamide
CID 54789460
N'-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]propanediamide
CID 108944155
3-(N-acetyl-2,6-difluoroanilino)-N-[(2-chlorophenyl)methyl]propanamide
CID 113135356
4-amino-N-[(2-chlorophenyl)methyl]butanamide
CID 22692149

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid (CID 119912081) is 3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid is CN(CCC(=O)O)CCC(=O)NCc1ccccc1Cl.
What is the InChIKey of 3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid?
The InChIKey is VETXNRJKJXFKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-17(9-7-14(19)20)8-6-13(18)16-10-11-4-2-3-5-12(11)15/h2-5H,6-10H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid?
3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid has a molecular weight of 298.77 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-methylamino]propanoic acid is sourced from PubChem (CID 119912081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).