2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide

C27H32FN3O5 — CID 42783967

IUPAC2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESCCCCNC(=O)N(CCOC)CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
InChIInChI=1S/C27H32FN3O5/c1-3-4-13-29-27(34)30(14-15-35-2)18-25(32)31(16-20-9-11-22(28)12-10-20)17-21-19-36-24-8-6-5-7-23(24)26(21)33/h5-12,19H,3-4,13-18H2,1-2H3,(H,29,34)
InChIKeyWNJQXHDJLQJWMG-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.92
Rot. Bonds12

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

2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (PubChem CID 42783967) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
PubChem CID42783967
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESCCCCNC(=O)N(CCOC)CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
InChIInChI=1S/C27H32FN3O5/c1-3-4-13-29-27(34)30(14-15-35-2)18-25(32)31(16-20-9-11-22(28)12-10-20)17-21-19-36-24-8-6-5-7-23(24)26(21)33/h5-12,19H,3-4,13-18H2,1-2H3,(H,29,34)
InChIKeyWNJQXHDJLQJWMG-UHFFFAOYSA-N
XLogP3.92
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
CID 42783939
2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 42783969
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]-N-(3-methoxypropyl)-4-methylbenzamide
CID 3443500
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 3444726
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide
CID 3902971
N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 5042010
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide
CID 5145849
N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4004505
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 3687211
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 4586587
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 3575030

Frequently Asked Questions

What is the IUPAC name of 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (CID 42783967) is 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is CCCCNC(=O)N(CCOC)CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O.
What is the InChIKey of 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is WNJQXHDJLQJWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-3-4-13-29-27(34)30(14-15-35-2)18-25(32)31(16-20-9-11-22(28)12-10-20)17-21-19-36-24-8-6-5-7-23(24)26(21)33/h5-12,19H,3-4,13-18H2,1-2H3,(H,29,34).
What are the key properties of 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 497.57 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 42783967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).