1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide

C18H23N3O4 — CID 4058305

IUPAC1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
SMILESO=C(NC1CCCC1)c1cc(C(=O)NC2CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O4/c22-17(19-14-5-1-2-6-14)12-9-13(11-16(10-12)21(24)25)18(23)20-15-7-3-4-8-15/h9-11,14-15H,1-8H2,(H,19,22)(H,20,23)
InChIKeyKXMLQARQZNUQSS-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.94
Rot. Bonds5

About 1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide

1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide (PubChem CID 4058305) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
PubChem CID4058305
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
SMILESO=C(NC1CCCC1)c1cc(C(=O)NC2CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O4/c22-17(19-14-5-1-2-6-14)12-9-13(11-16(10-12)21(24)25)18(23)20-15-7-3-4-8-15/h9-11,14-15H,1-8H2,(H,19,22)(H,20,23)
InChIKeyKXMLQARQZNUQSS-UHFFFAOYSA-N
XLogP2.94
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
3-bromo-N-cyclopropyl-5-nitrobenzamide
CID 26369865
N-cyclododecyl-4-nitrobenzamide
CID 19168070
N-cyclobutyl-3-nitro-5-sulfamoylbenzamide
CID 65388072
3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide
CID 114297283
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide
CID 81478632
2-chloro-N-cyclohexyl-5-[(3,5-dinitrobenzoyl)amino]benzamide
CID 17188414
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide;hydrochloride
CID 119476689

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide (CID 4058305) is 1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide is O=C(NC1CCCC1)c1cc(C(=O)NC2CCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide?
The InChIKey is KXMLQARQZNUQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-17(19-14-5-1-2-6-14)12-9-13(11-16(10-12)21(24)25)18(23)20-15-7-3-4-8-15/h9-11,14-15H,1-8H2,(H,19,22)(H,20,23).
What are the key properties of 1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide?
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide has a molecular weight of 345.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide is sourced from PubChem (CID 4058305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).