1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea

C27H33N3O3 — CID 76639179

IUPAC1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea
SMILESCC(NC(=O)NC1CCC(CC2OCCO2)CC1)C(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33N3O3/c1-20(27(19-28,22-8-4-2-5-9-22)23-10-6-3-7-11-23)29-26(31)30-24-14-12-21(13-15-24)18-25-32-16-17-33-25/h2-11,20-21,24-25H,12-18H2,1H3,(H2,29,30,31)
InChIKeyCKDWZFRDBIBKGK-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.51
Rot. Bonds7

About 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea

1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea (PubChem CID 76639179) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea
PubChem CID76639179
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea
SMILESCC(NC(=O)NC1CCC(CC2OCCO2)CC1)C(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33N3O3/c1-20(27(19-28,22-8-4-2-5-9-22)23-10-6-3-7-11-23)29-26(31)30-24-14-12-21(13-15-24)18-25-32-16-17-33-25/h2-11,20-21,24-25H,12-18H2,1H3,(H2,29,30,31)
InChIKeyCKDWZFRDBIBKGK-UHFFFAOYSA-N
XLogP4.51
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea?
The IUPAC name of 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea (CID 76639179) is 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea?
The canonical SMILES for 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea is CC(NC(=O)NC1CCC(CC2OCCO2)CC1)C(C#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea?
The InChIKey is CKDWZFRDBIBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-20(27(19-28,22-8-4-2-5-9-22)23-10-6-3-7-11-23)29-26(31)30-24-14-12-21(13-15-24)18-25-32-16-17-33-25/h2-11,20-21,24-25H,12-18H2,1H3,(H2,29,30,31).
What are the key properties of 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea?
1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea has a molecular weight of 447.58 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea is sourced from PubChem (CID 76639179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).