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

C24H30ClN5O3 — CID 112771892

IUPAC[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C24H30ClN5O3/c25-21-6-2-1-5-20(21)18-26-22-8-7-19(17-23(22)30(32)33)24(31)29-15-13-28(14-16-29)12-11-27-9-3-4-10-27/h1-2,5-8,17,26H,3-4,9-16,18H2
InChIKeyXFTHIXREPHSGHH-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.71
Rot. Bonds8

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

[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 112771892) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID112771892
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C24H30ClN5O3/c25-21-6-2-1-5-20(21)18-26-22-8-7-19(17-23(22)30(32)33)24(31)29-15-13-28(14-16-29)12-11-27-9-3-4-10-27/h1-2,5-8,17,26H,3-4,9-16,18H2
InChIKeyXFTHIXREPHSGHH-UHFFFAOYSA-N
XLogP3.71
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.71
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-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
1-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]-N-methylpiperidine-4-carboxamide
CID 55469029
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
CID 119632608
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
4-[(2-chlorophenyl)methylamino]-3-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55369215
4-[(2-chlorophenyl)methylamino]-N-(2-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 5092379
[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
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 112771892) is [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is O=C(c1ccc(NCc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is XFTHIXREPHSGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c25-21-6-2-1-5-20(21)18-26-22-8-7-19(17-23(22)30(32)33)24(31)29-15-13-28(14-16-29)12-11-27-9-3-4-10-27/h1-2,5-8,17,26H,3-4,9-16,18H2.
What are the key properties of [4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 471.99 g/mol, XLogP of 3.71, 8 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-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 112771892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).