3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea

C22H23FN2O3 — CID 42783939

IUPAC3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
SMILESCCCCNC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
InChIInChI=1S/C22H23FN2O3/c1-2-3-12-24-22(27)25(13-16-8-10-18(23)11-9-16)14-17-15-28-20-7-5-4-6-19(20)21(17)26/h4-11,15H,2-3,12-14H2,1H3,(H,24,27)
InChIKeyNSBIVLADQVZZPH-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.44
Rot. Bonds7

About 3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea

3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea (PubChem CID 42783939) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea.

Molecular Properties

Compound Name3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
PubChem CID42783939
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
SMILESCCCCNC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
InChIInChI=1S/C22H23FN2O3/c1-2-3-12-24-22(27)25(13-16-8-10-18(23)11-9-16)14-17-15-28-20-7-5-4-6-19(20)21(17)26/h4-11,15H,2-3,12-14H2,1H3,(H,24,27)
InChIKeyNSBIVLADQVZZPH-UHFFFAOYSA-N
XLogP4.44
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 42783967
3-tert-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
CID 42783942
3-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
CID 42783945
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
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 3444726
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-(3-methylbutyl)pentanamide
CID 5145849
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 3687211
N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]cyclopentanecarboxamide
CID 7271249
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 3575030
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 5116613

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea?
The IUPAC name of 3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea (CID 42783939) is 3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea.
What is the SMILES notation for 3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea?
The canonical SMILES for 3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea is CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O.
What is the InChIKey of 3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea?
The InChIKey is NSBIVLADQVZZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-2-3-12-24-22(27)25(13-16-8-10-18(23)11-9-16)14-17-15-28-20-7-5-4-6-19(20)21(17)26/h4-11,15H,2-3,12-14H2,1H3,(H,24,27).
What are the key properties of 3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea?
3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea has a molecular weight of 382.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea is sourced from PubChem (CID 42783939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).