1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea

C22H24N6O — CID 51291154

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCCCn1cnc2ccccc21)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H24N6O/c29-22(23-11-3-13-27-17-25-20-5-1-2-6-21(20)27)24-15-18-7-9-19(10-8-18)16-28-14-4-12-26-28/h1-2,4-10,12,14,17H,3,11,13,15-16H2,(H2,23,24,29)
InChIKeyNGXYRDIFBDULRE-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.17
Rot. Bonds8

About 1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea

1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 51291154) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID51291154
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCCCn1cnc2ccccc21)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H24N6O/c29-22(23-11-3-13-27-17-25-20-5-1-2-6-21(20)27)24-15-18-7-9-19(10-8-18)16-28-14-4-12-26-28/h1-2,4-10,12,14,17H,3,11,13,15-16H2,(H2,23,24,29)
InChIKeyNGXYRDIFBDULRE-UHFFFAOYSA-N
XLogP3.17
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
CID 48915751
1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51291145
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851593
4-(acetamidomethyl)-N-[3-(benzimidazol-1-yl)propyl]benzamide
CID 17486518
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 60604713
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
1-amino-N-[3-(benzimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 61250242
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
1-[3-(benzimidazol-1-yl)propyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120857
N-[3-(benzimidazol-1-yl)propyl]-2-(4-iodopyrazol-1-yl)acetamide
CID 91956165
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 110911543
3-(benzimidazol-1-yl)-N-benzylpropanamide
CID 4972644

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea (CID 51291154) is 1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea is O=C(NCCCn1cnc2ccccc21)NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is NGXYRDIFBDULRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c29-22(23-11-3-13-27-17-25-20-5-1-2-6-21(20)27)24-15-18-7-9-19(10-8-18)16-28-14-4-12-26-28/h1-2,4-10,12,14,17H,3,11,13,15-16H2,(H2,23,24,29).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 388.48 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 51291154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).