N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide

C22H31FN2O2 — CID 166932067

IUPACN-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILESNC(CNC(=O)C1(c2ccc(F)cc2)CCCCC1)C1CCC(C=O)CC1
InChIInChI=1S/C22H31FN2O2/c23-19-10-8-18(9-11-19)22(12-2-1-3-13-22)21(27)25-14-20(24)17-6-4-16(15-26)5-7-17/h8-11,15-17,20H,1-7,12-14,24H2,(H,25,27)
InChIKeyRXVLLDSLRPHKPD-UHFFFAOYSA-N
MW374.50 g/mol
LogP3.48
Rot. Bonds6

About N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide

N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 166932067) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
PubChem CID166932067
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC NameN-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILESNC(CNC(=O)C1(c2ccc(F)cc2)CCCCC1)C1CCC(C=O)CC1
InChIInChI=1S/C22H31FN2O2/c23-19-10-8-18(9-11-19)22(12-2-1-3-13-22)21(27)25-14-20(24)17-6-4-16(15-26)5-7-17/h8-11,15-17,20H,1-7,12-14,24H2,(H,25,27)
InChIKeyRXVLLDSLRPHKPD-UHFFFAOYSA-N
XLogP3.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2,2-diphenylacetamide
CID 349568
adamantanyl-N-(1-carbamoyl-2-phenylethyl)carboxamide
CID 2973493
(S)-N-(1-(2-(4-fluorophenyl)ethyl)pyrrolidin-3-yl)-1-adamantanecarboxamide
CID 9885726
N-[1-[2-(2-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide
CID 18411797
N-[1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide
CID 18411801
(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 44611294
2-Acetylamino-4-methyl-pentanoic acid (1-formyl-2-phenyl-ethyl)-amide
CID 5288190
N-Cyanomethyl-2-diphenylacetylamino-3-phenyl-propionamide
CID 10949332
2-cyclohexyl-N-[2-(cyclohexylamino)ethyl]-2-phenylacetamide
CID 14208403
N-{[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl}-1-(4-fluorophenyl)cyclohexanecarboxamide
CID 25130210
(2S)-N-[(2S)-1-[butyl(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[2-(3-fluorophenyl)acetyl]amino]-4-methylpentanamide
CID 44299922
(2S)-N-[(2S)-1-[butyl(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanamide
CID 44300116

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide (CID 166932067) is N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide is NC(CNC(=O)C1(c2ccc(F)cc2)CCCCC1)C1CCC(C=O)CC1.
What is the InChIKey of N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
The InChIKey is RXVLLDSLRPHKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O2/c23-19-10-8-18(9-11-19)22(12-2-1-3-13-22)21(27)25-14-20(24)17-6-4-16(15-26)5-7-17/h8-11,15-17,20H,1-7,12-14,24H2,(H,25,27).
What are the key properties of N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide?
N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 374.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-formylcyclohexyl)ethyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 166932067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).