(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

C15H18ClNO2 — CID 54878379

IUPAC(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCC(CO)CC1
InChIInChI=1S/C15H18ClNO2/c16-14-4-1-12(2-5-14)3-6-15(19)17-9-7-13(11-18)8-10-17/h1-6,13,18H,7-11H2/b6-3+
InChIKeyNVCQBZMPOOMUQD-ZZXKWVIFSA-N
MW279.77 g/mol
LogP2.58
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 54878379) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID54878379
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCC(CO)CC1
InChIInChI=1S/C15H18ClNO2/c16-14-4-1-12(2-5-14)3-6-15(19)17-9-7-13(11-18)8-10-17/h1-6,13,18H,7-11H2/b6-3+
InChIKeyNVCQBZMPOOMUQD-ZZXKWVIFSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 60957895
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 90917935
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 54878379) is (E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)N1CCC(CO)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NVCQBZMPOOMUQD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H18ClNO2/c16-14-4-1-12(2-5-14)3-6-15(19)17-9-7-13(11-18)8-10-17/h1-6,13,18H,7-11H2/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 279.77 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 54878379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).