4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid

C18H24N2O5 — CID 120673532

IUPAC4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H24N2O5/c21-17(14-6-8-15(9-7-14)18(22)23)19-12-2-1-3-13-4-10-16(11-5-13)20(24)25/h4-5,10-11,14-15H,1-3,6-9,12H2,(H,19,21)(H,22,23)
InChIKeyBEHJDLAOMQDILF-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.92
Rot. Bonds8

About 4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid

4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673532) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673532
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H24N2O5/c21-17(14-6-8-15(9-7-14)18(22)23)19-12-2-1-3-13-4-10-16(11-5-13)20(24)25/h4-5,10-11,14-15H,1-3,6-9,12H2,(H,19,21)(H,22,23)
InChIKeyBEHJDLAOMQDILF-UHFFFAOYSA-N
XLogP2.92
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673048
1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122003141
(2S,4S)-2-methyl-N-[4-(4-nitrophenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 120631574
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119778298
4-[3-(4-propan-2-ylphenyl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673587
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
4-hydroxy-N-[4-(4-nitrophenyl)butyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119778305
4-[2-(4-ethylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673281
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide
CID 119320506
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120673532) is 4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BEHJDLAOMQDILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c21-17(14-6-8-15(9-7-14)18(22)23)19-12-2-1-3-13-4-10-16(11-5-13)20(24)25/h4-5,10-11,14-15H,1-3,6-9,12H2,(H,19,21)(H,22,23).
What are the key properties of 4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).