N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide

C25H28N2O4 — CID 55537984

IUPACN-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CN3CCC(CCc4ccc(O)cc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C25H28N2O4/c1-17(28)26-21-6-9-23-20(14-25(30)31-24(23)15-21)16-27-12-10-19(11-13-27)3-2-18-4-7-22(29)8-5-18/h4-9,14-15,19,29H,2-3,10-13,16H2,1H3,(H,26,28)
InChIKeyCGCBURVDCPTZMJ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.30
Rot. Bonds6

About N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide

N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide (PubChem CID 55537984) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
PubChem CID55537984
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC NameN-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CN3CCC(CCc4ccc(O)cc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C25H28N2O4/c1-17(28)26-21-6-9-23-20(14-25(30)31-24(23)15-21)16-27-12-10-19(11-13-27)3-2-18-4-7-22(29)8-5-18/h4-9,14-15,19,29H,2-3,10-13,16H2,1H3,(H,26,28)
InChIKeyCGCBURVDCPTZMJ-UHFFFAOYSA-N
XLogP4.30
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[(4-methoxypiperidin-1-yl)methyl]-2-oxochromen-7-yl]carbamate
CID 55476397
N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
CID 46559682
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-7-hydroxychromen-2-one
CID 102985143
N-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-2-oxochromen-7-yl]acetamide
CID 2570750
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 16506936
N-[2-oxo-4-[(4-oxoquinazolin-3-yl)methyl]chromen-7-yl]acetamide
CID 51195257
N-[4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-2-oxochromen-7-yl]acetamide
CID 109397728
(7-acetamido-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926581
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305991
7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
CID 139022161

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide (CID 55537984) is N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide is CC(=O)Nc1ccc2c(CN3CCC(CCc4ccc(O)cc4)CC3)cc(=O)oc2c1.
What is the InChIKey of N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is CGCBURVDCPTZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17(28)26-21-6-9-23-20(14-25(30)31-24(23)15-21)16-27-12-10-19(11-13-27)3-2-18-4-7-22(29)8-5-18/h4-9,14-15,19,29H,2-3,10-13,16H2,1H3,(H,26,28).
What are the key properties of N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide?
N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 420.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 55537984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).