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

C16H21N3O2 — CID 109397574

IUPAC3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
SMILESCN(CC1CCCC1O)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C16H21N3O2/c1-19(11-14-6-3-7-15(14)20)16(21)18-10-13-5-2-4-12(8-13)9-17/h2,4-5,8,14-15,20H,3,6-7,10-11H2,1H3,(H,18,21)
InChIKeyGFRAEDURKODUTE-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.86
Rot. Bonds4

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

3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea (PubChem CID 109397574) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
PubChem CID109397574
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
SMILESCN(CC1CCCC1O)C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C16H21N3O2/c1-19(11-14-6-3-7-15(14)20)16(21)18-10-13-5-2-4-12(8-13)9-17/h2,4-5,8,14-15,20H,3,6-7,10-11H2,1H3,(H,18,21)
InChIKeyGFRAEDURKODUTE-UHFFFAOYSA-N
XLogP1.86
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 97326930
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
3-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398867
1-[[(1R,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242726
1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242725
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(3-phenylpropyl)urea
CID 109397447
3-[(2,5-difluorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398607
3-[(6-chloro-3-pyridinyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397875
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(2-phenylmethoxyethyl)urea
CID 109398797
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012767
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 109398502
2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
CID 62312976

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The IUPAC name of 3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea (CID 109397574) is 3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea is CN(CC1CCCC1O)C(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
The InChIKey is GFRAEDURKODUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-19(11-14-6-3-7-15(14)20)16(21)18-10-13-5-2-4-12(8-13)9-17/h2,4-5,8,14-15,20H,3,6-7,10-11H2,1H3,(H,18,21).
What are the key properties of 3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea?
3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea has a molecular weight of 287.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea is sourced from PubChem (CID 109397574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).