1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide

C25H30N4O4 — CID 42924924

IUPAC1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCC(C(=O)Nc3ccccc3)C2)CC1
InChIInChI=1S/C25H30N4O4/c1-18-11-14-27(15-12-18)23-10-9-21(29(32)33)16-22(23)25(31)28-13-5-6-19(17-28)24(30)26-20-7-3-2-4-8-20/h2-4,7-10,16,18-19H,5-6,11-15,17H2,1H3,(H,26,30)
InChIKeyWOVAQLYTGXGPRT-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.32
Rot. Bonds5

About 1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide

1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 42924924) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
PubChem CID42924924
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCC(C(=O)Nc3ccccc3)C2)CC1
InChIInChI=1S/C25H30N4O4/c1-18-11-14-27(15-12-18)23-10-9-21(29(32)33)16-22(23)25(31)28-13-5-6-19(17-28)24(30)26-20-7-3-2-4-8-20/h2-4,7-10,16,18-19H,5-6,11-15,17H2,1H3,(H,26,30)
InChIKeyWOVAQLYTGXGPRT-UHFFFAOYSA-N
XLogP4.32
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 110878627
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
1-(2-methylbenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17395315
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide
CID 25493170
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
4-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 55502038
3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid
CID 28688294
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate
CID 9090976

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide (CID 42924924) is 1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCC(C(=O)Nc3ccccc3)C2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is WOVAQLYTGXGPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-18-11-14-27(15-12-18)23-10-9-21(29(32)33)16-22(23)25(31)28-13-5-6-19(17-28)24(30)26-20-7-3-2-4-8-20/h2-4,7-10,16,18-19H,5-6,11-15,17H2,1H3,(H,26,30).
What are the key properties of 1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide?
1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 42924924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).