N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide

C28H39N3O3 — CID 174441634

IUPACN-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CCC=NO)CCCCC3)CC2)cc1
InChIInChI=1S/C28H39N3O3/c1-23-8-10-24(11-9-23)31(27(32)26-7-5-22-34-26)25-12-19-30(20-13-25)21-17-28(16-6-18-29-33)14-3-2-4-15-28/h5,7-11,18,22,25,33H,2-4,6,12-17,19-21H2,1H3
InChIKeyCINGBLIMUIXPDF-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.28
Rot. Bonds9

About N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide

N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide (PubChem CID 174441634) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
PubChem CID174441634
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC NameN-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CCC=NO)CCCCC3)CC2)cc1
InChIInChI=1S/C28H39N3O3/c1-23-8-10-24(11-9-23)31(27(32)26-7-5-22-34-26)25-12-19-30(20-13-25)21-17-28(16-6-18-29-33)14-3-2-4-15-28/h5,7-11,18,22,25,33H,2-4,6,12-17,19-21H2,1H3
InChIKeyCINGBLIMUIXPDF-UHFFFAOYSA-N
XLogP6.28
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 10299499
N-[1-[2-[1-(2-amino-2-oxoethyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 59714889
N-[1-[2-[1-(1,3-dihydroxypropan-2-yl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 59714880
N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide
CID 10118965
triethyl 3-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]propane-1,1,1-tricarboxylate
CID 10189806
ethyl 2-[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]iminoacetate
CID 69144721
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42853344
2-[1-[2-[4-[furan-2-carbonyl(methyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid
CID 11383314
4-[[2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]butanoic acid
CID 87750203
N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[1-[2-[1-[2-(3-oxo-6,7-dihydro-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide
CID 142964780
[2-[3-[4-[N-(furan-2-carbonyl)-4-methylanilino]piperidin-1-yl]propyl]phenyl]carbamic acid
CID 69146198
2-(benzoyloxymethyl)-7-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-methylheptanoic acid
CID 174427181

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The IUPAC name of N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide (CID 174441634) is N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide is Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CCC=NO)CCCCC3)CC2)cc1.
What is the InChIKey of N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The InChIKey is CINGBLIMUIXPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-23-8-10-24(11-9-23)31(27(32)26-7-5-22-34-26)25-12-19-30(20-13-25)21-17-28(16-6-18-29-33)14-3-2-4-15-28/h5,7-11,18,22,25,33H,2-4,6,12-17,19-21H2,1H3.
What are the key properties of N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 174441634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).