3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea

C15H18ClN3O2 — CID 109396934

IUPAC3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
SMILESCN(CC1CCCC1O)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c1-19(9-11-3-2-4-14(11)20)15(21)18-12-6-5-10(8-17)13(16)7-12/h5-7,11,14,20H,2-4,9H2,1H3,(H,18,21)
InChIKeyOBJIVIMOMDBKFS-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.84
Rot. Bonds3

About 3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea

3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea (PubChem CID 109396934) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
PubChem CID109396934
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
SMILESCN(CC1CCCC1O)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c1-19(9-11-3-2-4-14(11)20)15(21)18-12-6-5-10(8-17)13(16)7-12/h5-7,11,14,20H,2-4,9H2,1H3,(H,18,21)
InChIKeyOBJIVIMOMDBKFS-UHFFFAOYSA-N
XLogP2.84
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]propanamide
CID 109398109
3-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396930
2-chloro-4-[[(1R,2S)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778487
2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778489
N-(3-chloro-4-methylphenyl)-N'-[(2-hydroxycyclopentyl)methyl]-N'-methyloxamide
CID 109398989
3-(4-cyclobutyloxy-3-fluorophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397107
3-(3-ethylsulfanylphenyl)-1-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-methylurea
CID 97326881
3-[3-chloro-2-(dimethylamino)phenyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396977
1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636109
2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
CID 133385081
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[4-(triazol-1-yl)phenyl]urea
CID 109397030
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(3-prop-2-enoxyphenyl)urea
CID 109397009

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The IUPAC name of 3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea (CID 109396934) is 3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The canonical SMILES for 3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea is CN(CC1CCCC1O)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The InChIKey is OBJIVIMOMDBKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-19(9-11-3-2-4-14(11)20)15(21)18-12-6-5-10(8-17)13(16)7-12/h5-7,11,14,20H,2-4,9H2,1H3,(H,18,21).
What are the key properties of 3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea has a molecular weight of 307.78 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea is sourced from PubChem (CID 109396934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).