1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea

C16H21N3O2 — CID 110936552

IUPAC1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
SMILESN#Cc1cccc(CNC(=O)NCC2(O)CCCCC2)c1
InChIInChI=1S/C16H21N3O2/c17-10-13-5-4-6-14(9-13)11-18-15(20)19-12-16(21)7-2-1-3-8-16/h4-6,9,21H,1-3,7-8,11-12H2,(H2,18,19,20)
InChIKeyJGGGYBOILNTZBV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.05
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea

1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea (PubChem CID 110936552) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
PubChem CID110936552
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
SMILESN#Cc1cccc(CNC(=O)NCC2(O)CCCCC2)c1
InChIInChI=1S/C16H21N3O2/c17-10-13-5-4-6-14(9-13)11-18-15(20)19-12-16(21)7-2-1-3-8-16/h4-6,9,21H,1-3,7-8,11-12H2,(H2,18,19,20)
InChIKeyJGGGYBOILNTZBV-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-cyanophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111520470
3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 54936607
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(1-hydroxycycloheptyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 111425507
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111508720
3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 166209562
1-[(3-cyanophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114994248
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
1-[(3-cyanophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 47177058
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea (CID 110936552) is 1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea is N#Cc1cccc(CNC(=O)NCC2(O)CCCCC2)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea?
The InChIKey is JGGGYBOILNTZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-10-13-5-4-6-14(9-13)11-18-15(20)19-12-16(21)7-2-1-3-8-16/h4-6,9,21H,1-3,7-8,11-12H2,(H2,18,19,20).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea?
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea has a molecular weight of 287.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea is sourced from PubChem (CID 110936552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).