4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide

C19H27N5O4 — CID 119601416

IUPAC4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC3CCCC3CN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N5O4/c1-13(25)22-7-9-23(10-8-22)17-6-5-14(11-18(17)24(27)28)19(26)21-16-4-2-3-15(16)12-20/h5-6,11,15-16H,2-4,7-10,12,20H2,1H3,(H,21,26)
InChIKeyZAWQKUZYVMFCIM-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.12
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide (PubChem CID 119601416) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide
PubChem CID119601416
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC3CCCC3CN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N5O4/c1-13(25)22-7-9-23(10-8-22)17-6-5-14(11-18(17)24(27)28)19(26)21-16-4-2-3-15(16)12-20/h5-6,11,15-16H,2-4,7-10,12,20H2,1H3,(H,21,26)
InChIKeyZAWQKUZYVMFCIM-UHFFFAOYSA-N
XLogP1.12
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.12
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-amino-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide;hydrochloride
CID 119604801
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137
N-[2-(aminomethyl)cyclohexyl]-4-(cyclopropylamino)-3-nitrobenzamide;hydrochloride
CID 119610250
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 25337237
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]benzamide
CID 25337240
4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
CID 3290335
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 55458056
N-[2-(chloromethyl)cyclopentyl]-4-methyl-3-nitrobenzamide
CID 106365876
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 55659275
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide (CID 119601416) is 4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)NC3CCCC3CN)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide?
The InChIKey is ZAWQKUZYVMFCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-13(25)22-7-9-23(10-8-22)17-6-5-14(11-18(17)24(27)28)19(26)21-16-4-2-3-15(16)12-20/h5-6,11,15-16H,2-4,7-10,12,20H2,1H3,(H,21,26).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide has a molecular weight of 389.46 g/mol, XLogP of 1.12, 5 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-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide is sourced from PubChem (CID 119601416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).