4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide

C29H36N2O4 — CID 123504608

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)NC2=Cc3ccc(OCCC4CCCCN4)c(C)c3OC2)ccc1O
InChIInChI=1S/C29H36N2O4/c1-19(2)7-8-21-16-23(9-11-26(21)32)29(33)31-25-17-22-10-12-27(20(3)28(22)35-18-25)34-15-13-24-6-4-5-14-30-24/h7,9-12,16-17,24,30,32H,4-6,8,13-15,18H2,1-3H3,(H,31,33)
InChIKeyGNRJCYDSGKWXEA-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.28
Rot. Bonds8

About 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide

4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide (PubChem CID 123504608) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide
PubChem CID123504608
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)NC2=Cc3ccc(OCCC4CCCCN4)c(C)c3OC2)ccc1O
InChIInChI=1S/C29H36N2O4/c1-19(2)7-8-21-16-23(9-11-26(21)32)29(33)31-25-17-22-10-12-27(20(3)28(22)35-18-25)34-15-13-24-6-4-5-14-30-24/h7,9-12,16-17,24,30,32H,4-6,8,13-15,18H2,1-3H3,(H,31,33)
InChIKeyGNRJCYDSGKWXEA-UHFFFAOYSA-N
XLogP5.28
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 46873405
[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
CID 118063720
1-[4-[2-[(2R)-piperidin-2-yl]ethoxy]phenyl]ethanone
CID 86320597
(2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine
CID 86320918
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
(2S)-2-[2-(2,5-dimethylphenoxy)ethyl]piperidine
CID 28749787
2-methyl-4-(2-piperidin-2-ylethoxy)benzamide
CID 81276506
ethyl 4-(2-piperidin-2-ylethoxy)benzoate;hydrochloride
CID 56829802
4-(2-piperidin-2-ylethoxy)benzamide
CID 43150005
(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
CID 86321509
ethyl 2-[2-[(2R)-piperidin-2-yl]ethoxy]benzoate
CID 86320486
methyl 3-[2-[(2R)-piperidin-2-yl]ethoxy]benzoate
CID 86321177

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide (CID 123504608) is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide.
What is the SMILES notation for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide is CC(C)=CCc1cc(C(=O)NC2=Cc3ccc(OCCC4CCCCN4)c(C)c3OC2)ccc1O.
What is the InChIKey of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide?
The InChIKey is GNRJCYDSGKWXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-19(2)7-8-21-16-23(9-11-26(21)32)29(33)31-25-17-22-10-12-27(20(3)28(22)35-18-25)34-15-13-24-6-4-5-14-30-24/h7,9-12,16-17,24,30,32H,4-6,8,13-15,18H2,1-3H3,(H,31,33).
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide?
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide has a molecular weight of 476.62 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(2-piperidin-2-ylethoxy)-2H-chromen-3-yl]benzamide is sourced from PubChem (CID 123504608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).