1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea

C19H25ClN2O — CID 108896066

IUPAC1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C19H25ClN2O/c1-11-3-12(2)17(16(20)4-11)21-18(23)22-19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,13-15H,5-10H2,1-2H3,(H2,21,22,23)
InChIKeyBQPYLZCWSMULCG-UHFFFAOYSA-N
MW332.88 g/mol
LogP5.05
Rot. Bonds2

About 1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea

1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea (PubChem CID 108896066) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea
PubChem CID108896066
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1
InChIInChI=1S/C19H25ClN2O/c1-11-3-12(2)17(16(20)4-11)21-18(23)22-19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,13-15H,5-10H2,1-2H3,(H2,21,22,23)
InChIKeyBQPYLZCWSMULCG-UHFFFAOYSA-N
XLogP5.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.88
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1-adamantylamino)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 7666468
(5R,7R)-3-chloro-N-(2-chloro-4,6-dimethylphenyl)adamantane-1-carboxamide
CID 98385692
N-(1-adamantyl)-2-chloro-4-methylbenzamide
CID 2906667
1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
CID 108896079
1-(2-chloro-4,6-dimethylphenyl)-3-phenylurea
CID 731680
1-(1-adamantyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895563
1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea
CID 5173560
N-(2-chloro-4,6-dimethylphenyl)-2,2,3,3-tetrafluoropropanamide
CID 113251859
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98318791
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
1-(2-chloro-4,6-dimethylphenyl)-3-(3-methylphenyl)urea
CID 108888004
1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914830

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea (CID 108896066) is 1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea is Cc1cc(C)c(NC(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1.
What is the InChIKey of 1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea?
The InChIKey is BQPYLZCWSMULCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-11-3-12(2)17(16(20)4-11)21-18(23)22-19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,13-15H,5-10H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea?
1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea has a molecular weight of 332.88 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea is sourced from PubChem (CID 108896066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).