N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide

C22H23FN2O4 — CID 18191566

IUPACN-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide
SMILESCCN(Cc1ccc(OC)c(F)c1)Cc1cc(=O)oc2cc(NC(C)=O)ccc12
InChIInChI=1S/C22H23FN2O4/c1-4-25(12-15-5-8-20(28-3)19(23)9-15)13-16-10-22(27)29-21-11-17(24-14(2)26)6-7-18(16)21/h5-11H,4,12-13H2,1-3H3,(H,24,26)
InChIKeyUZZPRUHKTQTJAJ-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.92
Rot. Bonds7

About N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide

N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide (PubChem CID 18191566) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide
PubChem CID18191566
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC NameN-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide
SMILESCCN(Cc1ccc(OC)c(F)c1)Cc1cc(=O)oc2cc(NC(C)=O)ccc12
InChIInChI=1S/C22H23FN2O4/c1-4-25(12-15-5-8-20(28-3)19(23)9-15)13-16-10-22(27)29-21-11-17(24-14(2)26)6-7-18(16)21/h5-11H,4,12-13H2,1-3H3,(H,24,26)
InChIKeyUZZPRUHKTQTJAJ-UHFFFAOYSA-N
XLogP3.92
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.92
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-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 18191568
N-[4-[[benzyl(prop-2-enyl)amino]methyl]-2-oxochromen-7-yl]acetamide
CID 35164721
2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide
CID 87016917
2-(4-acetamidophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 17485829
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2166757
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
methyl 4-[[2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetyl]amino]benzoate
CID 9349462
2-[ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 27201156
2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N-(3-ethylphenyl)acetamide
CID 18191552
N-[4-(2-methoxyphenyl)-2-oxochromen-7-yl]acetamide
CID 167499224
2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 9349212

Frequently Asked Questions

What is the IUPAC name of N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide (CID 18191566) is N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide is CCN(Cc1ccc(OC)c(F)c1)Cc1cc(=O)oc2cc(NC(C)=O)ccc12.
What is the InChIKey of N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is UZZPRUHKTQTJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-4-25(12-15-5-8-20(28-3)19(23)9-15)13-16-10-22(27)29-21-11-17(24-14(2)26)6-7-18(16)21/h5-11H,4,12-13H2,1-3H3,(H,24,26).
What are the key properties of N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide?
N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 398.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 18191566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).