N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride

C21H28ClN3O2 — CID 119998350

IUPACN-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(CC(=O)NCC(C)CN)c2ccccc2)cc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-15-8-10-18(11-9-15)21(26)24-19(17-6-4-3-5-7-17)12-20(25)23-14-16(2)13-22;/h3-11,16,19H,12-14,22H2,1-2H3,(H,23,25)(H,24,26);1H
InChIKeyHPJMJUBIOQUNLV-UHFFFAOYSA-N
MW389.93 g/mol
LogP2.99
Rot. Bonds8

About N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride

N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride (PubChem CID 119998350) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
PubChem CID119998350
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC NameN-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(CC(=O)NCC(C)CN)c2ccccc2)cc1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-15-8-10-18(11-9-15)21(26)24-19(17-6-4-3-5-7-17)12-20(25)23-14-16(2)13-22;/h3-11,16,19H,12-14,22H2,1-2H3,(H,23,25)(H,24,26);1H
InChIKeyHPJMJUBIOQUNLV-UHFFFAOYSA-N
XLogP2.99
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-2-methylpropyl)-4-methylbenzamide
CID 62668533
N-[3-[[1-(aminomethyl)cyclopentyl]amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119567989
N-[(1S)-3-(4-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7899822
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 122111764
N-[3-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride
CID 119459009
N-[(1R)-3-[[2-(dimethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9480729
N-[(1R)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9224578
3-acetamido-N-(4-hydroxy-2-methylpentyl)-3-phenylpropanamide
CID 111447233
3-acetamido-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-phenylpropanamide
CID 119526217
N-[(1S)-3-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 9276070

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride (CID 119998350) is N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)NC(CC(=O)NCC(C)CN)c2ccccc2)cc1.Cl.
What is the InChIKey of N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
The InChIKey is HPJMJUBIOQUNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH/c1-15-8-10-18(11-9-15)21(26)24-19(17-6-4-3-5-7-17)12-20(25)23-14-16(2)13-22;/h3-11,16,19H,12-14,22H2,1-2H3,(H,23,25)(H,24,26);1H.
What are the key properties of N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride?
N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-amino-2-methylpropyl)amino]-3-oxo-1-phenylpropyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 119998350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).