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

C24H33N5O3 — CID 36785850

IUPAC4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCCCN2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H33N5O3/c1-19(2)26-24(30)21-9-10-22(23(17-21)29(31)32)25-11-6-12-27-13-15-28(16-14-27)18-20-7-4-3-5-8-20/h3-5,7-10,17,19,25H,6,11-16,18H2,1-2H3,(H,26,30)
InChIKeyOYRVSXDDLQCCML-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.35
Rot. Bonds10

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

4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 36785850) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID36785850
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCCCN2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H33N5O3/c1-19(2)26-24(30)21-9-10-22(23(17-21)29(31)32)25-11-6-12-27-13-15-28(16-14-27)18-20-7-4-3-5-8-20/h3-5,7-10,17,19,25H,6,11-16,18H2,1-2H3,(H,26,30)
InChIKeyOYRVSXDDLQCCML-UHFFFAOYSA-N
XLogP3.35
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 55830422
3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide
CID 133309800
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide (CID 36785850) is 4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NCCCN2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is OYRVSXDDLQCCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-19(2)26-24(30)21-9-10-22(23(17-21)29(31)32)25-11-6-12-27-13-15-28(16-14-27)18-20-7-4-3-5-8-20/h3-5,7-10,17,19,25H,6,11-16,18H2,1-2H3,(H,26,30).
What are the key properties of 4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide?
4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 439.56 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 36785850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).