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

C28H40N4O3 — CID 10299499

IUPACN-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC/C(N)=N/O)CCCCC3)CC2)cc1
InChIInChI=1S/C28H40N4O3/c1-22-7-9-23(10-8-22)32(27(33)25-6-5-21-35-25)24-12-18-31(19-13-24)20-17-28(14-3-2-4-15-28)16-11-26(29)30-34/h5-10,21,24,34H,2-4,11-20H2,1H3,(H2,29,30)
InChIKeyCTIFPNGFXHJKLQ-UHFFFAOYSA-N
MW480.65 g/mol
LogP5.57
Rot. Bonds9

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

N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide (PubChem CID 10299499) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
PubChem CID10299499
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC NameN-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC/C(N)=N/O)CCCCC3)CC2)cc1
InChIInChI=1S/C28H40N4O3/c1-22-7-9-23(10-8-22)32(27(33)25-6-5-21-35-25)24-12-18-31(19-13-24)20-17-28(14-3-2-4-15-28)16-11-26(29)30-34/h5-10,21,24,34H,2-4,11-20H2,1H3,(H2,29,30)
InChIKeyCTIFPNGFXHJKLQ-UHFFFAOYSA-N
XLogP5.57
TPSA95.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(2-amino-2-oxoethyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 59714889
N-[1-[2-[1-(3-hydroxyiminopropyl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 174441634
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
N-[1-[2-[1-(1,3-dihydroxypropan-2-yl)cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 59714880
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
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-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42853344
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-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The IUPAC name of N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide (CID 10299499) is N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide is Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC/C(N)=N/O)CCCCC3)CC2)cc1.
What is the InChIKey of N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The InChIKey is CTIFPNGFXHJKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-22-7-9-23(10-8-22)32(27(33)25-6-5-21-35-25)24-12-18-31(19-13-24)20-17-28(14-3-2-4-15-28)16-11-26(29)30-34/h5-10,21,24,34H,2-4,11-20H2,1H3,(H2,29,30).
What are the key properties of N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide?
N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide has a molecular weight of 480.65 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-[(3Z)-3-amino-3-hydroxyiminopropyl]cyclohexyl]ethyl]piperidin-4-yl]-N-(4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 10299499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).