4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide

C24H30N4O4 — CID 25359285

IUPAC4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H30N4O4/c1-17(2)15-21(19-7-5-4-6-8-19)25-24(30)20-9-10-22(23(16-20)28(31)32)27-13-11-26(12-14-27)18(3)29/h4-10,16-17,21H,11-15H2,1-3H3,(H,25,30)/t21-/m1/s1
InChIKeyKEHXBUNHGQNTOB-OAQYLSRUSA-N
MW438.53 g/mol
LogP3.78
Rot. Bonds7

About 4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide (PubChem CID 25359285) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
PubChem CID25359285
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H30N4O4/c1-17(2)15-21(19-7-5-4-6-8-19)25-24(30)20-9-10-22(23(16-20)28(31)32)27-13-11-26(12-14-27)18(3)29/h4-10,16-17,21H,11-15H2,1-3H3,(H,25,30)/t21-/m1/s1
InChIKeyKEHXBUNHGQNTOB-OAQYLSRUSA-N
XLogP3.78
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylbutyl)-3-nitrobenzamide
CID 51192137
propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate
CID 55440000
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-nitrobenzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23733763
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878525
4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide
CID 55579513
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55907456
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide
CID 55461787

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide (CID 25359285) is 4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)N[C@H](CC(C)C)c3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide?
The InChIKey is KEHXBUNHGQNTOB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-17(2)15-21(19-7-5-4-6-8-19)25-24(30)20-9-10-22(23(16-20)28(31)32)27-13-11-26(12-14-27)18(3)29/h4-10,16-17,21H,11-15H2,1-3H3,(H,25,30)/t21-/m1/s1.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide has a molecular weight of 438.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide is sourced from PubChem (CID 25359285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).