1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

C26H31ClN4O4 — CID 42881321

IUPAC1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCN(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)CC1
InChIInChI=1S/C26H31ClN4O4/c27-24-18-22(31(34)35)6-7-23(24)26(33)30-16-11-21(12-17-30)29-14-9-20(10-15-29)25(32)28-13-8-19-4-2-1-3-5-19/h1-7,18,20-21H,8-17H2,(H,28,32)
InChIKeyWKKZFSUTVANRRY-UHFFFAOYSA-N
MW499.01 g/mol
LogP3.92
Rot. Bonds7

About 1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide (PubChem CID 42881321) has the molecular formula C26H31ClN4O4 and a molecular weight of 499.01 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
PubChem CID42881321
Molecular FormulaC26H31ClN4O4
Molecular Weight499.01 g/mol
Exact Mass498.20
IUPAC Name1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCN(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)CC1
InChIInChI=1S/C26H31ClN4O4/c27-24-18-22(31(34)35)6-7-23(24)26(33)30-16-11-21(12-17-30)29-14-9-20(10-15-29)25(32)28-13-8-19-4-2-1-3-5-19/h1-7,18,20-21H,8-17H2,(H,28,32)
InChIKeyWKKZFSUTVANRRY-UHFFFAOYSA-N
XLogP3.92
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42881304
1-(2-chlorobenzoyl)-N-(2-chloro-4-nitrophenyl)piperidine-4-carboxamide
CID 17223292
1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 25456452
1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42881329
N-(2-phenylethyl)-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42240976
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012
4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 155098695
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
N-(2-phenylethyl)-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42693509
N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide
CID 49407220
1-(1-hexanoylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42881318
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide (CID 42881321) is 1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide is O=C(NCCc1ccccc1)C1CCN(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)CC1.
What is the InChIKey of 1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide?
The InChIKey is WKKZFSUTVANRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4/c27-24-18-22(31(34)35)6-7-23(24)26(33)30-16-11-21(12-17-30)29-14-9-20(10-15-29)25(32)28-13-8-19-4-2-1-3-5-19/h1-7,18,20-21H,8-17H2,(H,28,32).
What are the key properties of 1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide?
1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide has a molecular weight of 499.01 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 42881321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).