3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea

C20H26FN3O — CID 42763133

IUPAC3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)NCCCC
InChIInChI=1S/C20H26FN3O/c1-3-5-12-22-20(25)24(13-4-2)16-19-7-6-14-23(19)15-17-8-10-18(21)11-9-17/h4,6-11,14H,2-3,5,12-13,15-16H2,1H3,(H,22,25)
InChIKeyBZYVXXHSFGVRJE-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.17
Rot. Bonds9

About 3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea

3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (PubChem CID 42763133) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
PubChem CID42763133
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)NCCCC
InChIInChI=1S/C20H26FN3O/c1-3-5-12-22-20(25)24(13-4-2)16-19-7-6-14-23(19)15-17-8-10-18(21)11-9-17/h4,6-11,14H,2-3,5,12-13,15-16H2,1H3,(H,22,25)
InChIKeyBZYVXXHSFGVRJE-UHFFFAOYSA-N
XLogP4.17
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 5028064
3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4034927
2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide
CID 42663140
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
CID 3348537
3-(3-chloro-4-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4017208
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
CID 3639052
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(4-methoxyphenyl)-N-prop-2-enylacetamide
CID 3899673
(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide
CID 7356708
N-[(1-benzylpyrrol-2-yl)methyl]-2-fluoro-N-prop-2-enylbenzamide
CID 810272
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 4684225
1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3963263
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The IUPAC name of 3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (CID 42763133) is 3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is C=CCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)NCCCC.
What is the InChIKey of 3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The InChIKey is BZYVXXHSFGVRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-3-5-12-22-20(25)24(13-4-2)16-19-7-6-14-23(19)15-17-8-10-18(21)11-9-17/h4,6-11,14H,2-3,5,12-13,15-16H2,1H3,(H,22,25).
What are the key properties of 3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea has a molecular weight of 343.45 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 42763133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).