4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride

C21H28ClN3O2 — CID 119805943

IUPAC4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride
SMILESCNCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-22-15-9-14-20(25)23-19(16-17-10-5-3-6-11-17)21(26)24(2)18-12-7-4-8-13-18;/h3-8,10-13,19,22H,9,14-16H2,1-2H3,(H,23,25);1H/t19-;/m0./s1
InChIKeyLLCBPHNSYRYWHI-FYZYNONXSA-N
MW389.93 g/mol
LogP2.80
Rot. Bonds9

About 4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride

4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride (PubChem CID 119805943) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride
PubChem CID119805943
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride
SMILESCNCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-22-15-9-14-20(25)23-19(16-17-10-5-3-6-11-17)21(26)24(2)18-12-7-4-8-13-18;/h3-8,10-13,19,22H,9,14-16H2,1-2H3,(H,23,25);1H/t19-;/m0./s1
InChIKeyLLCBPHNSYRYWHI-FYZYNONXSA-N
XLogP2.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 119805944
N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(methylamino)butanamide
CID 119780816
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 71999049
4-(methylamino)-N-(1-phenylbutan-2-yl)butanamide;hydrochloride
CID 119766313
4-(methylamino)-N-(1-phenylbutan-2-yl)butanamide
CID 119766314
N-(1,2-diphenylethyl)-4-(methylamino)butanamide
CID 119689852
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
(2S)-N-methyl-N,3-diphenyl-2-[[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino]propanamide
CID 71596203
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride?
The IUPAC name of 4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride (CID 119805943) is 4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride.
What is the SMILES notation for 4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride?
The canonical SMILES for 4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride is CNCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1.Cl.
What is the InChIKey of 4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride?
The InChIKey is LLCBPHNSYRYWHI-FYZYNONXSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH/c1-22-15-9-14-20(25)23-19(16-17-10-5-3-6-11-17)21(26)24(2)18-12-7-4-8-13-18;/h3-8,10-13,19,22H,9,14-16H2,1-2H3,(H,23,25);1H/t19-;/m0./s1.
What are the key properties of 4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride?
4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 119805943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).