1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea

C19H23N3O — CID 108870350

IUPAC1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H23N3O/c20-11-13-1-3-17(4-2-13)22-18(23)21-12-19-8-14-5-15(9-19)7-16(6-14)10-19/h1-4,14-16H,5-10,12H2,(H2,21,22,23)
InChIKeyJRAKAOXOTAZZDI-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.90
Rot. Bonds3

About 1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea

1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea (PubChem CID 108870350) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
PubChem CID108870350
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H23N3O/c20-11-13-1-3-17(4-2-13)22-18(23)21-12-19-8-14-5-15(9-19)7-16(6-14)10-19/h1-4,14-16H,5-10,12H2,(H2,21,22,23)
InChIKeyJRAKAOXOTAZZDI-UHFFFAOYSA-N
XLogP3.90
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-adamantylmethylcarbamoylamino)benzamide
CID 108870439
1-(1-adamantylmethyl)-3-(4-ethylphenyl)urea
CID 108870369
1-(4-cyanophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619734
ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
CID 2926457
1-(4-cyanophenyl)-3-[(3-hydroxycyclobutyl)methyl]urea
CID 66005873
1-[(1-aminocyclohexyl)methyl]-3-(4-cyanophenyl)urea
CID 61300035
1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea
CID 2873785
1-(4-cyanophenyl)-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea
CID 38281830
1-(4-cyanophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214424
1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea
CID 108870422
1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea
CID 47253654
trans-(1R,2R)-1-N,2-N-bis(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 124628395

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea (CID 108870350) is 1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea?
The InChIKey is JRAKAOXOTAZZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c20-11-13-1-3-17(4-2-13)22-18(23)21-12-19-8-14-5-15(9-19)7-16(6-14)10-19/h1-4,14-16H,5-10,12H2,(H2,21,22,23).
What are the key properties of 1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea?
1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea has a molecular weight of 309.41 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea is sourced from PubChem (CID 108870350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).