[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C23H22ClN5O3 — CID 112790800

IUPAC[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H22ClN5O3/c24-19-6-2-1-5-18(19)16-26-20-9-8-17(15-21(20)29(31)32)23(30)28-13-11-27(12-14-28)22-7-3-4-10-25-22/h1-10,15,26H,11-14,16H2
InChIKeyJPUHBOLDDSCRCE-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.22
Rot. Bonds6

About [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 112790800) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID112790800
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H22ClN5O3/c24-19-6-2-1-5-18(19)16-26-20-9-8-17(15-21(20)29(31)32)23(30)28-13-11-27(12-14-28)22-7-3-4-10-25-22/h1-10,15,26H,11-14,16H2
InChIKeyJPUHBOLDDSCRCE-UHFFFAOYSA-N
XLogP4.22
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.22
H-Bond Donors ≤ 51
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-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 55851230
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112771892
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
CID 55469029
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359516
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
CID 119632608
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034
4-[(2-chlorophenyl)methylamino]-3-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55369215
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058158

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 112790800) is [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is JPUHBOLDDSCRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c24-19-6-2-1-5-18(19)16-26-20-9-8-17(15-21(20)29(31)32)23(30)28-13-11-27(12-14-28)22-7-3-4-10-25-22/h1-10,15,26H,11-14,16H2.
What are the key properties of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 451.91 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112790800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).