(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one

C18H26N2O4 — CID 95388499

IUPAC(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one
SMILESC=CCNC[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O
InChIInChI=1S/C18H26N2O4/c1-4-10-19-13-18(22)9-6-11-20(17(18)21)12-14-7-5-8-15(23-2)16(14)24-3/h4-5,7-8,19,22H,1,6,9-13H2,2-3H3/t18-/m0/s1
InChIKeyFSZFORRVJOPWMT-SFHVURJKSA-N
MW334.42 g/mol
LogP1.33
Rot. Bonds8

About (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one

(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one (PubChem CID 95388499) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one
PubChem CID95388499
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one
SMILESC=CCNC[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O
InChIInChI=1S/C18H26N2O4/c1-4-10-19-13-18(22)9-6-11-20(17(18)21)12-14-7-5-8-15(23-2)16(14)24-3/h4-5,7-8,19,22H,1,6,9-13H2,2-3H3/t18-/m0/s1
InChIKeyFSZFORRVJOPWMT-SFHVURJKSA-N
XLogP1.33
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(methylaminomethyl)piperidin-2-one
CID 95202962
(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95222280
2-[[1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]acetamide
CID 56720896
(3S)-3-[(tert-butylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198990
(3S)-3-[(cyclopropylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95388497
(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(1,2-oxazol-5-ylmethylamino)methyl]piperidin-2-one
CID 95203880
(3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95205724
1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(piperidin-4-ylamino)methyl]piperidin-2-one
CID 56722761
1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one
CID 56710713
4-[[(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl]piperazin-2-one
CID 95230937
(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one
CID 95219529
(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
CID 95198220

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one?
The IUPAC name of (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one (CID 95388499) is (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one is C=CCNC[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O.
What is the InChIKey of (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one?
The InChIKey is FSZFORRVJOPWMT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-10-19-13-18(22)9-6-11-20(17(18)21)12-14-7-5-8-15(23-2)16(14)24-3/h4-5,7-8,19,22H,1,6,9-13H2,2-3H3/t18-/m0/s1.
What are the key properties of (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one?
(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one has a molecular weight of 334.42 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(prop-2-enylamino)methyl]piperidin-2-one is sourced from PubChem (CID 95388499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).