N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride

C21H28ClN3O2 — CID 119548129

IUPACN-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(C(=O)NCCc2ccc(N)cc2)C(C)C)cc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-14(2)19(24-20(25)17-8-4-15(3)5-9-17)21(26)23-13-12-16-6-10-18(22)11-7-16;/h4-11,14,19H,12-13,22H2,1-3H3,(H,23,26)(H,24,25);1H
InChIKeyNFQHCGLWAIFKOC-UHFFFAOYSA-N
MW389.93 g/mol
LogP3.11
Rot. Bonds7

About N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride

N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride (PubChem CID 119548129) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
PubChem CID119548129
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC NameN-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(C(=O)NCCc2ccc(N)cc2)C(C)C)cc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-14(2)19(24-20(25)17-8-4-15(3)5-9-17)21(26)23-13-12-16-6-10-18(22)11-7-16;/h4-11,14,19H,12-13,22H2,1-3H3,(H,23,26)(H,24,25);1H
InChIKeyNFQHCGLWAIFKOC-UHFFFAOYSA-N
XLogP3.11
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119548107
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 119548063
N-[(2S)-1-[2-(2-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 35613306
N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119506026
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4266807
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
4-fluoro-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157888
4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
(2R)-2-amino-N-[2-(4-methylphenyl)ethyl]propanamide;hydrochloride
CID 119326879

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride (CID 119548129) is N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)NC(C(=O)NCCc2ccc(N)cc2)C(C)C)cc1.Cl.
What is the InChIKey of N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride?
The InChIKey is NFQHCGLWAIFKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH/c1-14(2)19(24-20(25)17-8-4-15(3)5-9-17)21(26)23-13-12-16-6-10-18(22)11-7-16;/h4-11,14,19H,12-13,22H2,1-3H3,(H,23,26)(H,24,25);1H.
What are the key properties of N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride?
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 119548129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).