1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea

C21H21N5O — CID 169434122

IUPAC1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea
SMILESCCc1ccn(NC(=O)NCc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C21H21N5O/c1-2-16-11-12-25(14-16)24-21(27)22-13-17-7-9-18(10-8-17)26-15-23-19-5-3-4-6-20(19)26/h3-12,14-15H,2,13H2,1H3,(H2,22,24,27)
InChIKeyUREAARBOZLPPAG-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.84
Rot. Bonds5

About 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea

1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea (PubChem CID 169434122) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea.

Molecular Properties

Compound Name1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea
PubChem CID169434122
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea
SMILESCCc1ccn(NC(=O)NCc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C21H21N5O/c1-2-16-11-12-25(14-16)24-21(27)22-13-17-7-9-18(10-8-17)26-15-23-19-5-3-4-6-20(19)26/h3-12,14-15H,2,13H2,1H3,(H2,22,24,27)
InChIKeyUREAARBOZLPPAG-UHFFFAOYSA-N
XLogP3.84
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(2-hydroxyphenyl)urea
CID 169434130
3-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 49133984
(2R)-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 52535721
4-(acetamidomethyl)-N-[4-(benzimidazol-1-yl)phenyl]benzamide
CID 39964592
(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119760560
7-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]heptanamide
CID 119760545
N-[[4-(benzimidazol-1-yl)phenyl]methyl]pyrazine-2-carboxamide
CID 49004009
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide
CID 166402905
(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119310153
N-[[4-(benzimidazol-1-yl)phenyl]methyl]benzenesulfonamide
CID 166203692
3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-N-butan-2-ylpropanamide
CID 78894946
4-(benzimidazol-1-yl)-N-benzylthiophene-2-carboxamide
CID 155230893

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea?
The IUPAC name of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea (CID 169434122) is 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea.
What is the SMILES notation for 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea?
The canonical SMILES for 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea is CCc1ccn(NC(=O)NCc2ccc(-n3cnc4ccccc43)cc2)c1.
What is the InChIKey of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea?
The InChIKey is UREAARBOZLPPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-2-16-11-12-25(14-16)24-21(27)22-13-17-7-9-18(10-8-17)26-15-23-19-5-3-4-6-20(19)26/h3-12,14-15H,2,13H2,1H3,(H2,22,24,27).
What are the key properties of 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea?
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea has a molecular weight of 359.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea is sourced from PubChem (CID 169434122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).