1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea

C29H24N4O3 — CID 46382231

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea
SMILESO=C(Nc1cccc(CCc2nc3ccccc3n2-c2ccccc2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C29H24N4O3/c34-29(31-22-14-15-26-27(18-22)36-19-35-26)30-21-8-6-7-20(17-21)13-16-28-32-24-11-4-5-12-25(24)33(28)23-9-2-1-3-10-23/h1-12,14-15,17-18H,13,16,19H2,(H2,30,31,34)
InChIKeyQARGQVCPOABHGU-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.18
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea (PubChem CID 46382231) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea
PubChem CID46382231
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea
SMILESO=C(Nc1cccc(CCc2nc3ccccc3n2-c2ccccc2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C29H24N4O3/c34-29(31-22-14-15-26-27(18-22)36-19-35-26)30-21-8-6-7-20(17-21)13-16-28-32-24-11-4-5-12-25(24)33(28)23-9-2-1-3-10-23/h1-12,14-15,17-18H,13,16,19H2,(H2,30,31,34)
InChIKeyQARGQVCPOABHGU-UHFFFAOYSA-N
XLogP6.18
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea
CID 46382224
1-(3-chlorophenyl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea
CID 46382241
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea
CID 50762211
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 55524175
1-(2,5-dimethylphenyl)-3-[4-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea
CID 46382396
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
3-(1-phenylbenzimidazol-2-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 55632468
N-[4-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]cyclohexanecarboxamide
CID 46290501
1-[3-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46382209
1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-phenylurea
CID 46382333
N-[[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]furan-2-carboxamide
CID 17029284
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea (CID 46382231) is 1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea is O=C(Nc1cccc(CCc2nc3ccccc3n2-c2ccccc2)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea?
The InChIKey is QARGQVCPOABHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c34-29(31-22-14-15-26-27(18-22)36-19-35-26)30-21-8-6-7-20(17-21)13-16-28-32-24-11-4-5-12-25(24)33(28)23-9-2-1-3-10-23/h1-12,14-15,17-18H,13,16,19H2,(H2,30,31,34).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea has a molecular weight of 476.54 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea is sourced from PubChem (CID 46382231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).