2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride

C14H21ClN2O4 — CID 119913523

IUPAC2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride
SMILESCOc1cccc(NC(=O)CCN(C)C(C)C(=O)O)c1.Cl
InChIInChI=1S/C14H20N2O4.ClH/c1-10(14(18)19)16(2)8-7-13(17)15-11-5-4-6-12(9-11)20-3;/h4-6,9-10H,7-8H2,1-3H3,(H,15,17)(H,18,19);1H
InChIKeyBMQDNQKOCJFDQK-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.85
Rot. Bonds7

About 2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride

2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119913523) has the molecular formula C14H21ClN2O4 and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119913523
Molecular FormulaC14H21ClN2O4
Molecular Weight316.79 g/mol
Exact Mass316.12
IUPAC Name2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride
SMILESCOc1cccc(NC(=O)CCN(C)C(C)C(=O)O)c1.Cl
InChIInChI=1S/C14H20N2O4.ClH/c1-10(14(18)19)16(2)8-7-13(17)15-11-5-4-6-12(9-11)20-3;/h4-6,9-10H,7-8H2,1-3H3,(H,15,17)(H,18,19);1H
InChIKeyBMQDNQKOCJFDQK-UHFFFAOYSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 62637248
3-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 38300605
3-[acetyl(butan-2-yl)amino]-N-(3-methoxyphenyl)propanamide
CID 113116238
4-hydroxy-N-(3-methoxyphenyl)pentanamide
CID 79017987
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 8555923
3-[acetyl(3-methylbutyl)amino]-N-(3-methoxyphenyl)propanamide
CID 113122930
3-chloro-N-(3-methoxyphenyl)propanamide
CID 2785756
5-amino-N-(3-methoxyphenyl)-4-methylpentanamide
CID 82682498
3-[acetyl(tert-butyl)amino]-N-(3-methoxyphenyl)propanamide
CID 113122548
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24706009
2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid
CID 119913138
N-benzyl-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-methylpropanamide
CID 17430525

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride (CID 119913523) is 2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride is COc1cccc(NC(=O)CCN(C)C(C)C(=O)O)c1.Cl.
What is the InChIKey of 2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is BMQDNQKOCJFDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.ClH/c1-10(14(18)19)16(2)8-7-13(17)15-11-5-4-6-12(9-11)20-3;/h4-6,9-10H,7-8H2,1-3H3,(H,15,17)(H,18,19);1H.
What are the key properties of 2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride?
2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 316.79 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).