4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide

C16H20N2O3 — CID 43589542

IUPAC4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESNC(=O)c1ccc(/C=C/C(=O)N2CCCC(CO)C2)cc1
InChIInChI=1S/C16H20N2O3/c17-16(21)14-6-3-12(4-7-14)5-8-15(20)18-9-1-2-13(10-18)11-19/h3-8,13,19H,1-2,9-11H2,(H2,17,21)/b8-5+
InChIKeyPRNWZZNJAMOZEC-VMPITWQZSA-N
MW288.35 g/mol
LogP1.03
Rot. Bonds4

About 4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide

4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide (PubChem CID 43589542) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
PubChem CID43589542
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESNC(=O)c1ccc(/C=C/C(=O)N2CCCC(CO)C2)cc1
InChIInChI=1S/C16H20N2O3/c17-16(21)14-6-3-12(4-7-14)5-8-15(20)18-9-1-2-13(10-18)11-19/h3-8,13,19H,1-2,9-11H2,(H2,17,21)/b8-5+
InChIKeyPRNWZZNJAMOZEC-VMPITWQZSA-N
XLogP1.03
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.03
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-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
4-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 60957895
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109
4-(3-oxo-3-piperidin-1-ylprop-1-enyl)benzamide
CID 77047625
4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 126779933
1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 110886824
4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 95786379
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(E)-3-(3-fluorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422389
[(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 95763389
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide (CID 43589542) is 4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide is NC(=O)c1ccc(/C=C/C(=O)N2CCCC(CO)C2)cc1.
What is the InChIKey of 4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The InChIKey is PRNWZZNJAMOZEC-VMPITWQZSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-16(21)14-6-3-12(4-7-14)5-8-15(20)18-9-1-2-13(10-18)11-19/h3-8,13,19H,1-2,9-11H2,(H2,17,21)/b8-5+.
What are the key properties of 4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide has a molecular weight of 288.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 43589542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).