3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid

C18H23N3O6 — CID 120691825

IUPAC3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCCCCNC(=O)C1CCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H23N3O6/c1-2-3-6-19-16(22)12-4-7-20(8-5-12)17(23)13-9-14(18(24)25)11-15(10-13)21(26)27/h9-12H,2-8H2,1H3,(H,19,22)(H,24,25)
InChIKeyVWWWKIPKGGWMHE-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.06
Rot. Bonds7

About 3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid

3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid (PubChem CID 120691825) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
PubChem CID120691825
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCCCCNC(=O)C1CCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H23N3O6/c1-2-3-6-19-16(22)12-4-7-20(8-5-12)17(23)13-9-14(18(24)25)11-15(10-13)21(26)27/h9-12H,2-8H2,1H3,(H,19,22)(H,24,25)
InChIKeyVWWWKIPKGGWMHE-UHFFFAOYSA-N
XLogP2.06
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-methoxypropyl)-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 125145382
N-butyl-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 113002679
methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
CID 1346445
3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
CID 120550849
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
1-[4-(aminomethyl)benzoyl]-N-pentylpiperidine-4-carboxamide
CID 119287815
1-(4-methoxybenzoyl)-N-pentylpiperidine-4-carboxamide
CID 113005591
N-butyl-1-[4-(2-methylpropanoylamino)benzoyl]piperidine-4-carboxamide
CID 20973005
1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide
CID 55692297
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide
CID 60616560

Frequently Asked Questions

What is the IUPAC name of 3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid (CID 120691825) is 3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid is CCCCNC(=O)C1CCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The InChIKey is VWWWKIPKGGWMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-2-3-6-19-16(22)12-4-7-20(8-5-12)17(23)13-9-14(18(24)25)11-15(10-13)21(26)27/h9-12H,2-8H2,1H3,(H,19,22)(H,24,25).
What are the key properties of 3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid has a molecular weight of 377.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid is sourced from PubChem (CID 120691825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).