[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone

C25H23ClN4O5 — CID 55851230

IUPAC[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C25H23ClN4O5/c26-20-7-3-1-5-18(20)16-27-21-10-9-17(15-22(21)30(34)35)24(32)28-11-13-29(14-12-28)25(33)19-6-2-4-8-23(19)31/h1-10,15,27,31H,11-14,16H2
InChIKeyCRJSYDKERKZGHF-UHFFFAOYSA-N
MW494.94 g/mol
LogP4.16
Rot. Bonds6

About [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone

[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone (PubChem CID 55851230) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
PubChem CID55851230
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC Name[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C25H23ClN4O5/c26-20-7-3-1-5-18(20)16-27-21-10-9-17(15-22(21)30(34)35)24(32)28-11-13-29(14-12-28)25(33)19-6-2-4-8-23(19)31/h1-10,15,27,31H,11-14,16H2
InChIKeyCRJSYDKERKZGHF-UHFFFAOYSA-N
XLogP4.16
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 54.16
H-Bond Donors ≤ 52
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-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112771892
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
CID 55469029
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
CID 119632608
4-[(2-chlorophenyl)methylamino]-3-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55369215
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034
4-[(2-chlorophenyl)methylamino]-N-(2-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 5092379
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214
[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 4059145
[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133380310

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone (CID 55851230) is [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone is O=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)c2ccccc2O)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone?
The InChIKey is CRJSYDKERKZGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c26-20-7-3-1-5-18(20)16-27-21-10-9-17(15-22(21)30(34)35)24(32)28-11-13-29(14-12-28)25(33)19-6-2-4-8-23(19)31/h1-10,15,27,31H,11-14,16H2.
What are the key properties of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone?
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone has a molecular weight of 494.94 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55851230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).