4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide

C19H29N5O4 — CID 119606137

IUPAC4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC(C)(CN)C(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H29N5O4/c1-13(2)19(4,12-20)21-18(26)15-5-6-16(17(11-15)24(27)28)23-9-7-22(8-10-23)14(3)25/h5-6,11,13H,7-10,12,20H2,1-4H3,(H,21,26)
InChIKeyRVPPUVVPXSGRRR-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.37
Rot. Bonds6

About 4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide (PubChem CID 119606137) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
PubChem CID119606137
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC(C)(CN)C(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H29N5O4/c1-13(2)19(4,12-20)21-18(26)15-5-6-16(17(11-15)24(27)28)23-9-7-22(8-10-23)14(3)25/h5-6,11,13H,7-10,12,20H2,1-4H3,(H,21,26)
InChIKeyRVPPUVVPXSGRRR-UHFFFAOYSA-N
XLogP1.37
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.37
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-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
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CID 51192137
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide
CID 119653269
4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide
CID 119601416
4-(4-acetylpiperazin-1-yl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitrobenzamide
CID 55880141
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
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
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133354982
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55907456

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide (CID 119606137) is 4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)NC(C)(CN)C(C)C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is RVPPUVVPXSGRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-13(2)19(4,12-20)21-18(26)15-5-6-16(17(11-15)24(27)28)23-9-7-22(8-10-23)14(3)25/h5-6,11,13H,7-10,12,20H2,1-4H3,(H,21,26).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 391.47 g/mol, XLogP of 1.37, 6 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-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 119606137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).