2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide

C26H29FN2O4 — CID 4042625

IUPAC2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESCC(=O)N(CCC(C)C)CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
InChIInChI=1S/C26H29FN2O4/c1-18(2)12-13-28(19(3)30)16-25(31)29(14-20-8-10-22(27)11-9-20)15-21-17-33-24-7-5-4-6-23(24)26(21)32/h4-11,17-18H,12-16H2,1-3H3
InChIKeyVJUITEMMLRFEHE-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.36
Rot. Bonds9

About 2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide

2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (PubChem CID 4042625) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
PubChem CID4042625
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESCC(=O)N(CCC(C)C)CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
InChIInChI=1S/C26H29FN2O4/c1-18(2)12-13-28(19(3)30)16-25(31)29(14-20-8-10-22(27)11-9-20)15-21-17-33-24-7-5-4-6-23(24)26(21)32/h4-11,17-18H,12-16H2,1-3H3
InChIKeyVJUITEMMLRFEHE-UHFFFAOYSA-N
XLogP4.36
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 5116613
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide
CID 5145849
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 3456774
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3895526
2-[acetyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4181749
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide
CID 3970267
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-4-(trifluoromethyl)benzamide
CID 42785968
3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 3462556
N-[(4-fluorophenyl)methyl]-2-[2-methylpropyl(naphthalen-1-ylcarbamoyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4624608
2-[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 5204977
2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4613502
N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 3431748

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of 2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (CID 4042625) is 2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for 2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is CC(=O)N(CCC(C)C)CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O.
What is the InChIKey of 2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is VJUITEMMLRFEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-18(2)12-13-28(19(3)30)16-25(31)29(14-20-8-10-22(27)11-9-20)15-21-17-33-24-7-5-4-6-23(24)26(21)32/h4-11,17-18H,12-16H2,1-3H3.
What are the key properties of 2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 452.53 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 4042625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).