3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride

C14H21ClN2O4 — CID 119911900

IUPAC3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
SMILESCOc1ccc(NC(=O)C(C)N(C)CCC(=O)O)cc1.Cl
InChIInChI=1S/C14H20N2O4.ClH/c1-10(16(2)9-8-13(17)18)14(19)15-11-4-6-12(20-3)7-5-11;/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18);1H
InChIKeyVVLGJTKZFKXCDQ-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.85
Rot. Bonds7

About 3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride

3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119911900) has the molecular formula C14H21ClN2O4 and a molecular weight of 316.79 g/mol. Its IUPAC name is 3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
PubChem CID119911900
Molecular FormulaC14H21ClN2O4
Molecular Weight316.79 g/mol
Exact Mass316.12
IUPAC Name3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
SMILESCOc1ccc(NC(=O)C(C)N(C)CCC(=O)O)cc1.Cl
InChIInChI=1S/C14H20N2O4.ClH/c1-10(16(2)9-8-13(17)18)14(19)15-11-4-6-12(20-3)7-5-11;/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18);1H
InChIKeyVVLGJTKZFKXCDQ-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

3-[ethyl-[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]propanoic acid
CID 82326722
2-[(2-anilino-2-oxoethyl)-methylamino]-N-(4-methoxyphenyl)propanamide
CID 86979725
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(4-methoxyphenyl)propanamide
CID 111750353
(2R)-N-(4-bromophenyl)-2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 7993669
N-(4-tert-butylphenyl)-2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 17438079
3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82224712
3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119912317
(2S)-2-[benzyl(methyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 9274605
(2R)-2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-methylphenyl)propanamide
CID 8760980
N-(4-methoxyphenyl)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanamide
CID 10614448
N-(4-methoxyphenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 17491426
4-[[(2S)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanoyl]amino]benzamide
CID 9054222

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride (CID 119911900) is 3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride is COc1ccc(NC(=O)C(C)N(C)CCC(=O)O)cc1.Cl.
What is the InChIKey of 3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is VVLGJTKZFKXCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.ClH/c1-10(16(2)9-8-13(17)18)14(19)15-11-4-6-12(20-3)7-5-11;/h4-7,10H,8-9H2,1-3H3,(H,15,19)(H,17,18);1H.
What are the key properties of 3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride?
3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-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 3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).