3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C22H26N4O2 — CID 25348927

IUPAC3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H26N4O2/c1-25(2)20-11-7-18(8-12-20)15-26(16-21-4-3-13-28-21)22(27)24-19-9-5-17(14-23)6-10-19/h5-12,21H,3-4,13,15-16H2,1-2H3,(H,24,27)/t21-/m0/s1
InChIKeyUGIZVDJXEJYJQV-NRFANRHFSA-N
MW378.48 g/mol
LogP3.84
Rot. Bonds6

About 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 25348927) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID25348927
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H26N4O2/c1-25(2)20-11-7-18(8-12-20)15-26(16-21-4-3-13-28-21)22(27)24-19-9-5-17(14-23)6-10-19/h5-12,21H,3-4,13,15-16H2,1-2H3,(H,24,27)/t21-/m0/s1
InChIKeyUGIZVDJXEJYJQV-NRFANRHFSA-N
XLogP3.84
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97437781
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea
CID 72872389
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 41430702
2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 93109943
N-benzyl-2-[(4-cyanophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507684
4-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94817152
3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 9120104
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7961796
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790959

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 25348927) is 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is UGIZVDJXEJYJQV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-25(2)20-11-7-18(8-12-20)15-26(16-21-4-3-13-28-21)22(27)24-19-9-5-17(14-23)6-10-19/h5-12,21H,3-4,13,15-16H2,1-2H3,(H,24,27)/t21-/m0/s1.
What are the key properties of 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 378.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 25348927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).