1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C17H24N2O2 — CID 77015493

IUPAC1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2C(C)CCCC2CN)cc1
InChIInChI=1S/C17H24N2O2/c1-13-4-3-5-15(12-18)19(13)17(20)11-8-14-6-9-16(21-2)10-7-14/h6-11,13,15H,3-5,12,18H2,1-2H3
InChIKeyVBGFSSRUDGPTJS-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.44
Rot. Bonds4

About 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 77015493) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID77015493
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2C(C)CCCC2CN)cc1
InChIInChI=1S/C17H24N2O2/c1-13-4-3-5-15(12-18)19(13)17(20)11-8-14-6-9-16(21-2)10-7-14/h6-11,13,15H,3-5,12,18H2,1-2H3
InChIKeyVBGFSSRUDGPTJS-UHFFFAOYSA-N
XLogP2.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
(E)-3-(4-bromophenyl)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27511781
(E)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
N-[[(2R)-1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 97433339
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 77015493) is 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2C(C)CCCC2CN)cc1.
What is the InChIKey of 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VBGFSSRUDGPTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13-4-3-5-15(12-18)19(13)17(20)11-8-14-6-9-16(21-2)10-7-14/h6-11,13,15H,3-5,12,18H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-6-methylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 77015493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).