(2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride

C21H28ClN3O2 — CID 119739628

IUPAC(2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(CC(=O)N(C)c2ccccc2)cc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-15(2)13-19(22)21(26)23-17-11-9-16(10-12-17)14-20(25)24(3)18-7-5-4-6-8-18;/h4-12,15,19H,13-14,22H2,1-3H3,(H,23,26);1H/t19-;/m0./s1
InChIKeyZJOIPJCEZVYDTK-FYZYNONXSA-N
MW389.93 g/mol
LogP3.63
Rot. Bonds7

About (2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride

(2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride (PubChem CID 119739628) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride
PubChem CID119739628
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name(2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(CC(=O)N(C)c2ccccc2)cc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-15(2)13-19(22)21(26)23-17-11-9-16(10-12-17)14-20(25)24(3)18-7-5-4-6-8-18;/h4-12,15,19H,13-14,22H2,1-3H3,(H,23,26);1H/t19-;/m0./s1
InChIKeyZJOIPJCEZVYDTK-FYZYNONXSA-N
XLogP3.63
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-4-methylpentanamide
CID 119717943
(2S)-2-amino-3,3-dimethyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]butanamide;hydrochloride
CID 119739604
(2R)-2-amino-N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-4-methylpentanamide
CID 104902669
3-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119719016
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-phenylbenzamide
CID 119756457
(2S)-2-amino-4-methyl-N-[4-(sulfamoylmethyl)phenyl]pentanamide;hydrochloride
CID 119701898
(2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide
CID 119792493
2-amino-2-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride
CID 119739626
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
(2S)-2-amino-N-(1-anilino-1-oxopropan-2-yl)-4-methylpentanamide;hydrochloride
CID 119785060
(2S)-2-amino-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-4-methylpentanamide
CID 119885345
(2R)-2-amino-N-[4-[hydroxy(oxido)amino]phenyl]-4-methylpentanamide
CID 163140404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride (CID 119739628) is (2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)Nc1ccc(CC(=O)N(C)c2ccccc2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride?
The InChIKey is ZJOIPJCEZVYDTK-FYZYNONXSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH/c1-15(2)13-19(22)21(26)23-17-11-9-16(10-12-17)14-20(25)24(3)18-7-5-4-6-8-18;/h4-12,15,19H,13-14,22H2,1-3H3,(H,23,26);1H/t19-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride?
(2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[4-[2-(N-methylanilino)-2-oxoethyl]phenyl]pentanamide;hydrochloride is sourced from PubChem (CID 119739628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).