(2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride

C16H25ClN2O3 — CID 70371352

IUPAC(2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride
SMILESCN(C)CCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-17(2)9-10-18(3)15(19)12-14(16(20)21)11-13-7-5-4-6-8-13;/h4-8,14H,9-12H2,1-3H3,(H,20,21);1H/t14-;/m1./s1
InChIKeyWEESWGYEEBEIMW-PFEQFJNWSA-N
MW328.84 g/mol
LogP1.76
Rot. Bonds8

About (2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride

(2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride (PubChem CID 70371352) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is (2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride
PubChem CID70371352
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Name(2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride
SMILESCN(C)CCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-17(2)9-10-18(3)15(19)12-14(16(20)21)11-13-7-5-4-6-8-13;/h4-8,14H,9-12H2,1-3H3,(H,20,21);1H/t14-;/m1./s1
InChIKeyWEESWGYEEBEIMW-PFEQFJNWSA-N
XLogP1.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-4-[methyl(2-pyridin-2-ylethyl)amino]-4-oxobutanoic acid
CID 19785085
2-(dimethylamino)ethyl 2-benzyl-3-phenylpropanoate;hydrochloride
CID 24834682
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
2-benzylbutanedioic acid;ethanol
CID 174894815
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265
benzyl (2R)-2-benzyl-4-[2-(2-methoxyethoxymethoxy)ethyl-methylamino]-4-oxobutanoate
CID 15016683
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
3-benzylhexane-2,5-dione
CID 58379257
2-benzyl-4-methylpentanoic acid
CID 15416243
2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of (2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride (CID 70371352) is (2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride is CN(C)CCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.Cl.
What is the InChIKey of (2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride?
The InChIKey is WEESWGYEEBEIMW-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-17(2)9-10-18(3)15(19)12-14(16(20)21)11-13-7-5-4-6-8-13;/h4-8,14H,9-12H2,1-3H3,(H,20,21);1H/t14-;/m1./s1.
What are the key properties of (2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride?
(2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 70371352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).