N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide

C24H30N4O4 — CID 4028673

IUPACN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H30N4O4/c1-19(2)27(24(30)21-9-6-10-22(17-21)28(31)32)12-11-23(29)26-15-13-25(14-16-26)18-20-7-4-3-5-8-20/h3-10,17,19H,11-16,18H2,1-2H3
InChIKeyQJIYBKPUDKUYJC-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.18
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide

N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 4028673) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide
PubChem CID4028673
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H30N4O4/c1-19(2)27(24(30)21-9-6-10-22(17-21)28(31)32)12-11-23(29)26-15-13-25(14-16-26)18-20-7-4-3-5-8-20/h3-10,17,19H,11-16,18H2,1-2H3
InChIKeyQJIYBKPUDKUYJC-UHFFFAOYSA-N
XLogP3.18
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.18
H-Bond Donors ≤ 50
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

N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
N-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-nitrobenzamide
CID 46654836
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2899810
1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
CID 3562244
3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 9226398
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366338
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42699656
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide (CID 4028673) is N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide is CC(C)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is QJIYBKPUDKUYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-19(2)27(24(30)21-9-6-10-22(17-21)28(31)32)12-11-23(29)26-15-13-25(14-16-26)18-20-7-4-3-5-8-20/h3-10,17,19H,11-16,18H2,1-2H3.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide?
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 4028673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).