4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one

C26H32N2O3 — CID 9466796

IUPAC4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one
SMILESCOc1ccc([C@@H](CNCc2cc(=O)oc3c(C)c(C)ccc23)N2CCCCC2)cc1
InChIInChI=1S/C26H32N2O3/c1-18-7-12-23-21(15-25(29)31-26(23)19(18)2)16-27-17-24(28-13-5-4-6-14-28)20-8-10-22(30-3)11-9-20/h7-12,15,24,27H,4-6,13-14,16-17H2,1-3H3/t24-/m1/s1
InChIKeyRAOJKZNMLIVHPY-XMMPIXPASA-N
MW420.55 g/mol
LogP4.74
Rot. Bonds7

About 4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one

4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 9466796) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one
PubChem CID9466796
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one
SMILESCOc1ccc([C@@H](CNCc2cc(=O)oc3c(C)c(C)ccc23)N2CCCCC2)cc1
InChIInChI=1S/C26H32N2O3/c1-18-7-12-23-21(15-25(29)31-26(23)19(18)2)16-27-17-24(28-13-5-4-6-14-28)20-8-10-22(30-3)11-9-20/h7-12,15,24,27H,4-6,13-14,16-17H2,1-3H3/t24-/m1/s1
InChIKeyRAOJKZNMLIVHPY-XMMPIXPASA-N
XLogP4.74
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 9256891
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60590059
2-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 78809702
4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9262951
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
CID 35540857
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 55387516
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 40776130
4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
CID 119137893
1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one
CID 9263113
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 19114549
(2R)-2-(3,4-dimethylphenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
CID 35341970
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 35574687

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one (CID 9466796) is 4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one is COc1ccc([C@@H](CNCc2cc(=O)oc3c(C)c(C)ccc23)N2CCCCC2)cc1.
What is the InChIKey of 4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is RAOJKZNMLIVHPY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H32N2O3/c1-18-7-12-23-21(15-25(29)31-26(23)19(18)2)16-27-17-24(28-13-5-4-6-14-28)20-8-10-22(30-3)11-9-20/h7-12,15,24,27H,4-6,13-14,16-17H2,1-3H3/t24-/m1/s1.
What are the key properties of 4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one?
4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 420.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 9466796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).