N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

C23H25NO6 — CID 6217000

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cc2c(C)c3ccc(O)c(C)c3oc2=O)cc1OC
InChIInChI=1S/C23H25NO6/c1-13-16-6-7-18(25)14(2)22(16)30-23(27)17(13)12-21(26)24-10-9-15-5-8-19(28-3)20(11-15)29-4/h5-8,11,25H,9-10,12H2,1-4H3,(H,24,26)
InChIKeyKRTHPMQDKOHITR-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.03
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide (PubChem CID 6217000) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
PubChem CID6217000
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cc2c(C)c3ccc(O)c(C)c3oc2=O)cc1OC
InChIInChI=1S/C23H25NO6/c1-13-16-6-7-18(25)14(2)22(16)30-23(27)17(13)12-21(26)24-10-9-15-5-8-19(28-3)20(11-15)29-4/h5-8,11,25H,9-10,12H2,1-4H3,(H,24,26)
InChIKeyKRTHPMQDKOHITR-UHFFFAOYSA-N
XLogP3.03
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4964837
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4837385
2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 8016363
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4913962
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
CID 35346022
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide
CID 4868951
2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 4974013
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 6237344
2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4975363
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide (CID 6217000) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide is COc1ccc(CCNC(=O)Cc2c(C)c3ccc(O)c(C)c3oc2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
The InChIKey is KRTHPMQDKOHITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-13-16-6-7-18(25)14(2)22(16)30-23(27)17(13)12-21(26)24-10-9-15-5-8-19(28-3)20(11-15)29-4/h5-8,11,25H,9-10,12H2,1-4H3,(H,24,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide has a molecular weight of 411.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide is sourced from PubChem (CID 6217000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).