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

C21H29N3O — CID 4034927

IUPAC3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)NCCCC
InChIInChI=1S/C21H29N3O/c1-4-6-13-22-21(25)24(14-5-2)17-20-12-9-15-23(20)16-19-11-8-7-10-18(19)3/h5,7-12,15H,2,4,6,13-14,16-17H2,1,3H3,(H,22,25)
InChIKeyUITMVXHGIVFDPK-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.34
Rot. Bonds9

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

3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (PubChem CID 4034927) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
PubChem CID4034927
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)NCCCC
InChIInChI=1S/C21H29N3O/c1-4-6-13-22-21(25)24(14-5-2)17-20-12-9-15-23(20)16-19-11-8-7-10-18(19)3/h5,7-12,15H,2,4,6,13-14,16-17H2,1,3H3,(H,22,25)
InChIKeyUITMVXHGIVFDPK-UHFFFAOYSA-N
XLogP4.34
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.34
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

1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3963263
3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 42763133
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3559001
3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3694254
2-methoxy-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763898
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763848
ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 3274368
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42763850
3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 5110049

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The IUPAC name of 3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (CID 4034927) is 3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is C=CCN(Cc1cccn1Cc1ccccc1C)C(=O)NCCCC.
What is the InChIKey of 3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
The InChIKey is UITMVXHGIVFDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-4-6-13-22-21(25)24(14-5-2)17-20-12-9-15-23(20)16-19-11-8-7-10-18(19)3/h5,7-12,15H,2,4,6,13-14,16-17H2,1,3H3,(H,22,25).
What are the key properties of 3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?
3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea has a molecular weight of 339.48 g/mol, XLogP of 4.34, 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-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 4034927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).