4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde

C18H19N3O3 — CID 142669503

IUPAC4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3/c22-14-20-11-10-19(12-15-6-2-1-3-7-15)13-18(20)16-8-4-5-9-17(16)21(23)24/h1-9,14,18H,10-13H2
InChIKeyLUTNTOCCYPPKPN-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.61
Rot. Bonds5

About 4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde

4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde (PubChem CID 142669503) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde
PubChem CID142669503
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3/c22-14-20-11-10-19(12-15-6-2-1-3-7-15)13-18(20)16-8-4-5-9-17(16)21(23)24/h1-9,14,18H,10-13H2
InChIKeyLUTNTOCCYPPKPN-UHFFFAOYSA-N
XLogP2.61
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
(2R)-1,4-dibenzylpiperazine-2-carbaldehyde
CID 124566770
5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101371068
2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde
CID 87189534
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde
CID 174992766
(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one
CID 110537492
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-3-formylimidazolidine-2-carboxylic acid
CID 175398932

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde (CID 142669503) is 4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde is O=CN1CCN(Cc2ccccc2)CC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde?
The InChIKey is LUTNTOCCYPPKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-14-20-11-10-19(12-15-6-2-1-3-7-15)13-18(20)16-8-4-5-9-17(16)21(23)24/h1-9,14,18H,10-13H2.
What are the key properties of 4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde?
4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde has a molecular weight of 325.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 142669503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).