1-(2-adamantyl)-3-(4-cyanophenyl)urea

C18H21N3O — CID 56673015

IUPAC1-(2-adamantyl)-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H21N3O/c19-10-11-1-3-16(4-2-11)20-18(22)21-17-14-6-12-5-13(8-14)9-15(17)7-12/h1-4,12-15,17H,5-9H2,(H2,20,21,22)
InChIKeyNLNMNNBSWZYUCM-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.50
Rot. Bonds2

About 1-(2-adamantyl)-3-(4-cyanophenyl)urea

1-(2-adamantyl)-3-(4-cyanophenyl)urea (PubChem CID 56673015) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(4-cyanophenyl)urea
PubChem CID56673015
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-(2-adamantyl)-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C18H21N3O/c19-10-11-1-3-16(4-2-11)20-18(22)21-17-14-6-12-5-13(8-14)9-15(17)7-12/h1-4,12-15,17H,5-9H2,(H2,20,21,22)
InChIKeyNLNMNNBSWZYUCM-UHFFFAOYSA-N
XLogP3.50
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(4-cyanophenyl)urea?
The IUPAC name of 1-(2-adamantyl)-3-(4-cyanophenyl)urea (CID 56673015) is 1-(2-adamantyl)-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-(2-adamantyl)-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-(2-adamantyl)-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 1-(2-adamantyl)-3-(4-cyanophenyl)urea?
The InChIKey is NLNMNNBSWZYUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c19-10-11-1-3-16(4-2-11)20-18(22)21-17-14-6-12-5-13(8-14)9-15(17)7-12/h1-4,12-15,17H,5-9H2,(H2,20,21,22).
What are the key properties of 1-(2-adamantyl)-3-(4-cyanophenyl)urea?
1-(2-adamantyl)-3-(4-cyanophenyl)urea has a molecular weight of 295.39 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(4-cyanophenyl)urea is sourced from PubChem (CID 56673015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).