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

C29H32N4O2 — CID 16737642

IUPAC3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESN#Cc1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C29H32N4O2/c30-23-24-8-7-13-27(22-24)31-29(34)33(17-16-32-18-20-35-21-19-32)15-14-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-13,22,28H,14-21H2,(H,31,34)
InChIKeyAAEWZXWSKLYDSE-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.95
Rot. Bonds9

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

3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 16737642) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID16737642
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESN#Cc1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C29H32N4O2/c30-23-24-8-7-13-27(22-24)31-29(34)33(17-16-32-18-20-35-21-19-32)15-14-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-13,22,28H,14-21H2,(H,31,34)
InChIKeyAAEWZXWSKLYDSE-UHFFFAOYSA-N
XLogP4.95
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 16737642) is 3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is N#Cc1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1.
What is the InChIKey of 3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is AAEWZXWSKLYDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c30-23-24-8-7-13-27(22-24)31-29(34)33(17-16-32-18-20-35-21-19-32)15-14-28(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-13,22,28H,14-21H2,(H,31,34).
What are the key properties of 3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 468.60 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 16737642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).