1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea

C25H30FN3O — CID 4210301

IUPAC1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1ccccc1CC
InChIInChI=1S/C25H30FN3O/c1-3-5-15-29(25(30)27-24-14-7-6-11-21(24)4-2)19-23-13-9-16-28(23)18-20-10-8-12-22(26)17-20/h6-14,16-17H,3-5,15,18-19H2,1-2H3,(H,27,30)
InChIKeySUXVBHUGMVXUPK-UHFFFAOYSA-N
MW407.53 g/mol
LogP6.07
Rot. Bonds9

About 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea

1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (PubChem CID 4210301) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
PubChem CID4210301
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
SMILESCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1ccccc1CC
InChIInChI=1S/C25H30FN3O/c1-3-5-15-29(25(30)27-24-14-7-6-11-21(24)4-2)19-23-13-9-16-28(23)18-20-10-8-12-22(26)17-20/h6-14,16-17H,3-5,15,18-19H2,1-2H3,(H,27,30)
InChIKeySUXVBHUGMVXUPK-UHFFFAOYSA-N
XLogP6.07
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea with MolForge

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Related Compounds

1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylphenyl)urea
CID 5222783
1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 5014886
3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 3385320
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylacetamide
CID 42764328
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 5125487
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide
CID 3442651
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
CID 3560933
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 3928707
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide
CID 7260978
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 4561093

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea (CID 4210301) is 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is CCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1ccccc1CC.
What is the InChIKey of 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
The InChIKey is SUXVBHUGMVXUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-3-5-15-29(25(30)27-24-14-7-6-11-21(24)4-2)19-23-13-9-16-28(23)18-20-10-8-12-22(26)17-20/h6-14,16-17H,3-5,15,18-19H2,1-2H3,(H,27,30).
What are the key properties of 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea?
1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea has a molecular weight of 407.53 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 4210301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).