(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride

C15H24ClN3O2 — CID 119265149

IUPAC(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](N)C(C)C)cc1.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-10(2)14(16)15(20)18(4)9-13(19)17-12-7-5-11(3)6-8-12;/h5-8,10,14H,9,16H2,1-4H3,(H,17,19);1H/t14-;/m0./s1
InChIKeyYPWCYBSCIHYHOE-UQKRIMTDSA-N
MW313.83 g/mol
LogP1.80
Rot. Bonds5

About (2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride

(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride (PubChem CID 119265149) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is (2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
PubChem CID119265149
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](N)C(C)C)cc1.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-10(2)14(16)15(20)18(4)9-13(19)17-12-7-5-11(3)6-8-12;/h5-8,10,14H,9,16H2,1-4H3,(H,17,19);1H/t14-;/m0./s1
InChIKeyYPWCYBSCIHYHOE-UQKRIMTDSA-N
XLogP1.80
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8895935
4-amino-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide
CID 120558863
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 9264985
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024649
2-amino-N-(2-anilino-2-oxoethyl)-N,3-dimethylpentanamide
CID 60944981
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-piperidin-1-ylpropanamide
CID 8894647
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 82962341
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8768055
ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931364
ethyl 4-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 8932063
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(3-methylphenoxy)propanamide
CID 18104430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride (CID 119265149) is (2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride is Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](N)C(C)C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride?
The InChIKey is YPWCYBSCIHYHOE-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H23N3O2.ClH/c1-10(2)14(16)15(20)18(4)9-13(19)17-12-7-5-11(3)6-8-12;/h5-8,10,14H,9,16H2,1-4H3,(H,17,19);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride?
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride is sourced from PubChem (CID 119265149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).