1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea

C24H18ClN5O — CID 155968125

IUPAC1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea
SMILESO=C(NCc1ccc(-n2cnc3ccccc32)cc1Cl)Nc1cnc2ccccc2c1
InChIInChI=1S/C24H18ClN5O/c25-20-12-19(30-15-28-22-7-3-4-8-23(22)30)10-9-17(20)13-27-24(31)29-18-11-16-5-1-2-6-21(16)26-14-18/h1-12,14-15H,13H2,(H2,27,29,31)
InChIKeyLUPNZDXERGQDEX-UHFFFAOYSA-N
MW427.90 g/mol
LogP5.55
Rot. Bonds4

About 1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea

1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea (PubChem CID 155968125) has the molecular formula C24H18ClN5O and a molecular weight of 427.90 g/mol. Its IUPAC name is 1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea.

Molecular Properties

Compound Name1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea
PubChem CID155968125
Molecular FormulaC24H18ClN5O
Molecular Weight427.90 g/mol
Exact Mass427.12
IUPAC Name1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea
SMILESO=C(NCc1ccc(-n2cnc3ccccc32)cc1Cl)Nc1cnc2ccccc2c1
InChIInChI=1S/C24H18ClN5O/c25-20-12-19(30-15-28-22-7-3-4-8-23(22)30)10-9-17(20)13-27-24(31)29-18-11-16-5-1-2-6-21(16)26-14-18/h1-12,14-15H,13H2,(H2,27,29,31)
InChIKeyLUPNZDXERGQDEX-UHFFFAOYSA-N
XLogP5.55
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.90
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(naphthalen-1-ylmethyl)-3-quinolin-3-ylurea
CID 175700641
N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octane-5-carboxamide
CID 167962847
N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-6-azaspiro[3.5]nonane-8-carboxamide
CID 166401593
1-(3,4-dichlorophenyl)-3-quinolin-3-ylurea
CID 2239305
N-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-2-[4-(5-chloro-2-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 167828284
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(2-hydroxyphenyl)urea
CID 169434130
1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea
CID 175700636
2-chloro-N-(quinolin-3-ylcarbamoyl)acetamide
CID 62806519
1-(2-methoxyethyl)-3-quinolin-3-ylurea
CID 175700628
2-chloro-5-hydroxy-N-quinolin-3-ylbenzamide
CID 106501765
N-[4-(benzimidazol-1-yl)phenyl]butanamide
CID 17479709
N-[4-(benzimidazol-1-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 41491570

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea?
The IUPAC name of 1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea (CID 155968125) is 1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea.
What is the SMILES notation for 1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea?
The canonical SMILES for 1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea is O=C(NCc1ccc(-n2cnc3ccccc32)cc1Cl)Nc1cnc2ccccc2c1.
What is the InChIKey of 1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea?
The InChIKey is LUPNZDXERGQDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O/c25-20-12-19(30-15-28-22-7-3-4-8-23(22)30)10-9-17(20)13-27-24(31)29-18-11-16-5-1-2-6-21(16)26-14-18/h1-12,14-15H,13H2,(H2,27,29,31).
What are the key properties of 1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea?
1-[[4-(benzimidazol-1-yl)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea has a molecular weight of 427.90 g/mol, XLogP of 5.55, 4 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)-2-chlorophenyl]methyl]-3-quinolin-3-ylurea is sourced from PubChem (CID 155968125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).