5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide

C25H32N2O3 — CID 42241109

IUPAC5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
SMILESCN1CCC(CN(CCc2ccccc2)C(=O)c2ccc(C#CC(C)(C)O)o2)CC1
InChIInChI=1S/C25H32N2O3/c1-25(2,29)15-11-22-9-10-23(30-22)24(28)27(18-14-20-7-5-4-6-8-20)19-21-12-16-26(3)17-13-21/h4-10,21,29H,12-14,16-19H2,1-3H3
InChIKeyXZCPBTHRVNSIJB-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.43
Rot. Bonds6

About 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide

5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide (PubChem CID 42241109) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
PubChem CID42241109
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
SMILESCN1CCC(CN(CCc2ccccc2)C(=O)c2ccc(C#CC(C)(C)O)o2)CC1
InChIInChI=1S/C25H32N2O3/c1-25(2,29)15-11-22-9-10-23(30-22)24(28)27(18-14-20-7-5-4-6-8-20)19-21-12-16-26(3)17-13-21/h4-10,21,29H,12-14,16-19H2,1-3H3
InChIKeyXZCPBTHRVNSIJB-UHFFFAOYSA-N
XLogP3.43
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
CID 42098691
4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-1,3-oxazole-5-carboxamide
CID 25375909
2-(difluoromethoxy)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
CID 72878220
2-methoxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
CID 45211873
(4S)-N-[(1-methylpiperidin-4-yl)methyl]-2,7-dioxo-N-(2-phenylethyl)-1,3-diazepane-4-carboxamide
CID 97277261
1-(1-methylpiperidin-4-yl)-3-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-1-(2-phenylethyl)urea
CID 126444584
4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide
CID 72918434
N'-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)oxamide
CID 16886539
N-(2-aminoethyl)-1-methyl-N-(2-phenylethyl)piperidine-4-carboxamide;dihydrochloride
CID 120885911
4,4,4-trifluoro-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]butanamide
CID 42526208
(9S)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 97271522
N-[(1-methylpiperidin-4-yl)methyl]-2-morpholin-4-yl-N-(2-phenylethyl)-2-pyridin-3-ylacetamide
CID 45182987

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide?
The IUPAC name of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide (CID 42241109) is 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide?
The canonical SMILES for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide is CN1CCC(CN(CCc2ccccc2)C(=O)c2ccc(C#CC(C)(C)O)o2)CC1.
What is the InChIKey of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide?
The InChIKey is XZCPBTHRVNSIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-25(2,29)15-11-22-9-10-23(30-22)24(28)27(18-14-20-7-5-4-6-8-20)19-21-12-16-26(3)17-13-21/h4-10,21,29H,12-14,16-19H2,1-3H3.
What are the key properties of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide?
5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide is sourced from PubChem (CID 42241109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).