3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea

C15H19N3O3 — CID 114951741

IUPAC3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
SMILESCN(CC1(O)CCOCC1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C15H19N3O3/c1-18(11-15(20)6-8-21-9-7-15)14(19)17-13-4-2-12(10-16)3-5-13/h2-5,20H,6-9,11H2,1H3,(H,17,19)
InChIKeyVDAGUOKLHCBUCS-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.56
Rot. Bonds3

About 3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea

3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea (PubChem CID 114951741) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
PubChem CID114951741
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
SMILESCN(CC1(O)CCOCC1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C15H19N3O3/c1-18(11-15(20)6-8-21-9-7-15)14(19)17-13-4-2-12(10-16)3-5-13/h2-5,20H,6-9,11H2,1H3,(H,17,19)
InChIKeyVDAGUOKLHCBUCS-UHFFFAOYSA-N
XLogP1.56
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950105
3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950713
4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949947
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea
CID 79652704
3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949327
4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
CID 115746953
4-(4-cyanoanilino)oxane-4-carboxylic acid
CID 78969349
1-(4-cyanophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619734
4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile
CID 81131112
2-(4-cyanophenoxy)-N-[(1-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 115760086
N-(4-cyanophenyl)-2-[cyclopropyl(methyl)amino]acetamide
CID 43243615

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea (CID 114951741) is 3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea is CN(CC1(O)CCOCC1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The InChIKey is VDAGUOKLHCBUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-18(11-15(20)6-8-21-9-7-15)14(19)17-13-4-2-12(10-16)3-5-13/h2-5,20H,6-9,11H2,1H3,(H,17,19).
What are the key properties of 3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea has a molecular weight of 289.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 114951741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).