N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide

C17H23N3O4 — CID 3975900

IUPACN-cyclohexyl-N'-(4-nitrophenyl)pentanediamide
SMILESO=C(CCCC(=O)NC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23N3O4/c21-16(18-13-5-2-1-3-6-13)7-4-8-17(22)19-14-9-11-15(12-10-14)20(23)24/h9-13H,1-8H2,(H,18,21)(H,19,22)
InChIKeyZWDGTGAVEUXZDK-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.15
Rot. Bonds7

About N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide

N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide (PubChem CID 3975900) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide.

Molecular Properties

Compound NameN-cyclohexyl-N'-(4-nitrophenyl)pentanediamide
PubChem CID3975900
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC NameN-cyclohexyl-N'-(4-nitrophenyl)pentanediamide
SMILESO=C(CCCC(=O)NC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23N3O4/c21-16(18-13-5-2-1-3-6-13)7-4-8-17(22)19-14-9-11-15(12-10-14)20(23)24/h9-13H,1-8H2,(H,18,21)(H,19,22)
InChIKeyZWDGTGAVEUXZDK-UHFFFAOYSA-N
XLogP3.15
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide?
The IUPAC name of N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide (CID 3975900) is N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide.
What is the SMILES notation for N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide?
The canonical SMILES for N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide is O=C(CCCC(=O)NC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide?
The InChIKey is ZWDGTGAVEUXZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-16(18-13-5-2-1-3-6-13)7-4-8-17(22)19-14-9-11-15(12-10-14)20(23)24/h9-13H,1-8H2,(H,18,21)(H,19,22).
What are the key properties of N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide?
N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide has a molecular weight of 333.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide is sourced from PubChem (CID 3975900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).