N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide

C17H22N4O4 — CID 110838730

IUPACN-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
SMILESO=C(NC(=O)C1CCNCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4/c22-16(12-5-7-18-8-6-12)19-17(23)13-3-4-14(15(11-13)21(24)25)20-9-1-2-10-20/h3-4,11-12,18H,1-2,5-10H2,(H,19,22,23)
InChIKeyPUQVYCQKTHNUTP-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.45
Rot. Bonds4

About N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide

N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide (PubChem CID 110838730) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
PubChem CID110838730
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
SMILESO=C(NC(=O)C1CCNCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4/c22-16(12-5-7-18-8-6-12)19-17(23)13-3-4-14(15(11-13)21(24)25)20-9-1-2-10-20/h3-4,11-12,18H,1-2,5-10H2,(H,19,22,23)
InChIKeyPUQVYCQKTHNUTP-UHFFFAOYSA-N
XLogP1.45
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.45
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17314208
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436

Frequently Asked Questions

What is the IUPAC name of N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide (CID 110838730) is N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide is O=C(NC(=O)C1CCNCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
The InChIKey is PUQVYCQKTHNUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-16(12-5-7-18-8-6-12)19-17(23)13-3-4-14(15(11-13)21(24)25)20-9-1-2-10-20/h3-4,11-12,18H,1-2,5-10H2,(H,19,22,23).
What are the key properties of N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 110838730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).