4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide

C18H24N2O3 — CID 91944012

IUPAC4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=CC(=O)N2CCCCC2C(C)O)cc1
InChIInChI=1S/C18H24N2O3/c1-13(21)16-5-3-4-12-20(16)17(22)11-8-14-6-9-15(10-7-14)18(23)19-2/h6-11,13,16,21H,3-5,12H2,1-2H3,(H,19,23)
InChIKeyGMDIKSOURPJQAV-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.82
Rot. Bonds4

About 4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 91944012) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID91944012
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=CC(=O)N2CCCCC2C(C)O)cc1
InChIInChI=1S/C18H24N2O3/c1-13(21)16-5-3-4-12-20(16)17(22)11-8-14-6-9-15(10-7-14)18(23)19-2/h6-11,13,16,21H,3-5,12H2,1-2H3,(H,19,23)
InChIKeyGMDIKSOURPJQAV-UHFFFAOYSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126771770
4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 95285808
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 76990979
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride
CID 126783366
1-[3-(4-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897284
4-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126779744
N-methyl-4-[(E)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]benzamide
CID 37446009
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpyrrolidine-2-carboxamide
CID 115343409
4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034300
4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 95786379
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide
CID 95585648

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 91944012) is 4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(C=CC(=O)N2CCCCC2C(C)O)cc1.
What is the InChIKey of 4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is GMDIKSOURPJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13(21)16-5-3-4-12-20(16)17(22)11-8-14-6-9-15(10-7-14)18(23)19-2/h6-11,13,16,21H,3-5,12H2,1-2H3,(H,19,23).
What are the key properties of 4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 316.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 91944012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).