3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

C36H39N5O2 — CID 16735431

IUPAC3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1nc2ccccc2n1Cc1ccccc1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C36H39N5O2/c42-36(38-35-37-33-18-10-11-19-34(33)41(35)28-29-12-4-1-5-13-29)40(23-22-39-24-26-43-27-25-39)21-20-32(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-19,32H,20-28H2,(H,37,38,42)
InChIKeyAADMBJQKWWIIBC-UHFFFAOYSA-N
MW573.74 g/mol
LogP6.47
Rot. Bonds11

About 3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 16735431) has the molecular formula C36H39N5O2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID16735431
Molecular FormulaC36H39N5O2
Molecular Weight573.74 g/mol
Exact Mass573.31
IUPAC Name3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1nc2ccccc2n1Cc1ccccc1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C36H39N5O2/c42-36(38-35-37-33-18-10-11-19-34(33)41(35)28-29-12-4-1-5-13-29)40(23-22-39-24-26-43-27-25-39)21-20-32(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-19,32H,20-28H2,(H,37,38,42)
InChIKeyAADMBJQKWWIIBC-UHFFFAOYSA-N
XLogP6.47
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 16735431) is 3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is O=C(Nc1nc2ccccc2n1Cc1ccccc1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.
What is the InChIKey of 3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is AADMBJQKWWIIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O2/c42-36(38-35-37-33-18-10-11-19-34(33)41(35)28-29-12-4-1-5-13-29)40(23-22-39-24-26-43-27-25-39)21-20-32(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-19,32H,20-28H2,(H,37,38,42).
What are the key properties of 3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 573.74 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylbenzimidazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 16735431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).