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

C17H22N4O4 — CID 4845441

IUPAC1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H22N4O4/c18-16(22)12-5-9-20(10-6-12)17(23)13-3-4-14(15(11-13)21(24)25)19-7-1-2-8-19/h3-4,11-12H,1-2,5-10H2,(H2,18,22)
InChIKeySHFYWARBVPWHSV-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.53
Rot. Bonds4

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

1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide (PubChem CID 4845441) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
PubChem CID4845441
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H22N4O4/c18-16(22)12-5-9-20(10-6-12)17(23)13-3-4-14(15(11-13)21(24)25)19-7-1-2-8-19/h3-4,11-12H,1-2,5-10H2,(H2,18,22)
InChIKeySHFYWARBVPWHSV-UHFFFAOYSA-N
XLogP1.53
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.53
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

[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 119636296
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 30832943
[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 25328346
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629
N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 26456696
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide (CID 4845441) is 1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
The InChIKey is SHFYWARBVPWHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c18-16(22)12-5-9-20(10-6-12)17(23)13-3-4-14(15(11-13)21(24)25)19-7-1-2-8-19/h3-4,11-12H,1-2,5-10H2,(H2,18,22).
What are the key properties of 1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide?
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 4845441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).