1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea

C22H19ClN4O — CID 46382265

IUPAC1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C22H19ClN4O/c23-16-4-3-5-18(14-16)25-22(28)24-17-11-8-15(9-12-17)10-13-21-26-19-6-1-2-7-20(19)27-21/h1-9,11-12,14H,10,13H2,(H,26,27)(H2,24,25,28)
InChIKeySMMRGAMZHYBNAC-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.65
Rot. Bonds5

About 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea

1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea (PubChem CID 46382265) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea
PubChem CID46382265
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C22H19ClN4O/c23-16-4-3-5-18(14-16)25-22(28)24-17-11-8-15(9-12-17)10-13-21-26-19-6-1-2-7-20(19)27-21/h1-9,11-12,14H,10,13H2,(H,26,27)(H2,24,25,28)
InChIKeySMMRGAMZHYBNAC-UHFFFAOYSA-N
XLogP5.65
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea (CID 46382265) is 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea is O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is SMMRGAMZHYBNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c23-16-4-3-5-18(14-16)25-22(28)24-17-11-8-15(9-12-17)10-13-21-26-19-6-1-2-7-20(19)27-21/h1-9,11-12,14H,10,13H2,(H,26,27)(H2,24,25,28).
What are the key properties of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea?
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 390.87 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 46382265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).