(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone

C20H21ClN2O3 — CID 25492012

IUPAC(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O3/c21-19-9-8-17(23(25)26)14-18(19)20(24)22-12-10-16(11-13-22)7-6-15-4-2-1-3-5-15/h1-5,8-9,14,16H,6-7,10-13H2
InChIKeyADBUQCUOSZYSKO-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.73
Rot. Bonds5

About (2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone

(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone (PubChem CID 25492012) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
PubChem CID25492012
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O3/c21-19-9-8-17(23(25)26)14-18(19)20(24)22-12-10-16(11-13-22)7-6-15-4-2-1-3-5-15/h1-5,8-9,14,16H,6-7,10-13H2
InChIKeyADBUQCUOSZYSKO-UHFFFAOYSA-N
XLogP4.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581675
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608433
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide
CID 55688878
1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42881321
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone (CID 25492012) is (2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(CCc2ccccc2)CC1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone?
The InChIKey is ADBUQCUOSZYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c21-19-9-8-17(23(25)26)14-18(19)20(24)22-12-10-16(11-13-22)7-6-15-4-2-1-3-5-15/h1-5,8-9,14,16H,6-7,10-13H2.
What are the key properties of (2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone?
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone has a molecular weight of 372.85 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 25492012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).