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

C19H29N5O4 — CID 119653269

IUPAC4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N(C)CC(C)(C)CN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H29N5O4/c1-14(25)22-7-9-23(10-8-22)16-6-5-15(11-17(16)24(27)28)18(26)21(4)13-19(2,3)12-20/h5-6,11H,7-10,12-13,20H2,1-4H3
InChIKeyHPMSDDXVXBAXNR-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.32
Rot. Bonds6

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

4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide (PubChem CID 119653269) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide
PubChem CID119653269
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N(C)CC(C)(C)CN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H29N5O4/c1-14(25)22-7-9-23(10-8-22)16-6-5-15(11-17(16)24(27)28)18(26)21(4)13-19(2,3)12-20/h5-6,11H,7-10,12-13,20H2,1-4H3
InChIKeyHPMSDDXVXBAXNR-UHFFFAOYSA-N
XLogP1.32
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.32
H-Bond Donors ≤ 51
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

N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 55377046
4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 55376999
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 7494622
4-(4-acetylpiperazin-1-yl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitrobenzamide
CID 55880141
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide (CID 119653269) is 4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)N(C)CC(C)(C)CN)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide?
The InChIKey is HPMSDDXVXBAXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-14(25)22-7-9-23(10-8-22)16-6-5-15(11-17(16)24(27)28)18(26)21(4)13-19(2,3)12-20/h5-6,11H,7-10,12-13,20H2,1-4H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide has a molecular weight of 391.47 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 119653269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).