1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea

C16H21N3O2 — CID 111504585

IUPAC1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
SMILESCC1(CO)CCCC1NC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O2/c1-16(11-20)8-2-3-14(16)19-15(21)18-10-13-6-4-12(9-17)5-7-13/h4-7,14,20H,2-3,8,10-11H2,1H3,(H2,18,19,21)
InChIKeyMFKVJLCOZKJWFO-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.91
Rot. Bonds4

About 1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea

1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea (PubChem CID 111504585) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
PubChem CID111504585
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
SMILESCC1(CO)CCCC1NC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O2/c1-16(11-20)8-2-3-14(16)19-15(21)18-10-13-6-4-12(9-17)5-7-13/h4-7,14,20H,2-3,8,10-11H2,1H3,(H2,18,19,21)
InChIKeyMFKVJLCOZKJWFO-UHFFFAOYSA-N
XLogP1.91
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111504256
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[(3-methoxyphenyl)methyl]urea
CID 111486882
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 104916891
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(3-phenylpropyl)urea
CID 111503849
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[(2-phenylcyclopropyl)methyl]urea
CID 111506232
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-(2-phenylmethoxyethyl)urea
CID 111619157
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 111505115
1-(2,2-dimethylcyclopentyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111841148
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111504618
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111504886

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea (CID 111504585) is 1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea is CC1(CO)CCCC1NC(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
The InChIKey is MFKVJLCOZKJWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(11-20)8-2-3-14(16)19-15(21)18-10-13-6-4-12(9-17)5-7-13/h4-7,14,20H,2-3,8,10-11H2,1H3,(H2,18,19,21).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea?
1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea has a molecular weight of 287.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea is sourced from PubChem (CID 111504585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).