4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride

C19H30ClN5O4 — CID 119569280

IUPAC4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C19H29N5O4.ClH/c1-4-19(5-2,13-20)21-18(26)15-6-7-16(17(12-15)24(27)28)23-10-8-22(9-11-23)14(3)25;/h6-7,12H,4-5,8-11,13,20H2,1-3H3,(H,21,26);1H
InChIKeyLQSXBNVTACWFMJ-UHFFFAOYSA-N
MW427.93 g/mol
LogP1.93
Rot. Bonds7

About 4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride

4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride (PubChem CID 119569280) has the molecular formula C19H30ClN5O4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
PubChem CID119569280
Molecular FormulaC19H30ClN5O4
Molecular Weight427.93 g/mol
Exact Mass427.20
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C19H29N5O4.ClH/c1-4-19(5-2,13-20)21-18(26)15-6-7-16(17(12-15)24(27)28)23-10-8-22(9-11-23)14(3)25;/h6-7,12H,4-5,8-11,13,20H2,1-3H3,(H,21,26);1H
InChIKeyLQSXBNVTACWFMJ-UHFFFAOYSA-N
XLogP1.93
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide
CID 119601416
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide
CID 55461787
4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide
CID 119653269
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 119570929

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride (CID 119569280) is 4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride is CCC(CC)(CN)NC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride?
The InChIKey is LQSXBNVTACWFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4.ClH/c1-4-19(5-2,13-20)21-18(26)15-6-7-16(17(12-15)24(27)28)23-10-8-22(9-11-23)14(3)25;/h6-7,12H,4-5,8-11,13,20H2,1-3H3,(H,21,26);1H.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride?
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119569280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).