1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea

C18H23ClN2O — CID 56676338

IUPAC1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23ClN2O/c1-10-15(19)3-2-4-16(10)20-18(22)21-17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,11-14,17H,5-9H2,1H3,(H2,20,21,22)
InChIKeyXAVBHOGCIHFTHW-UHFFFAOYSA-N
MW318.85 g/mol
LogP4.59
Rot. Bonds2

About 1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea

1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea (PubChem CID 56676338) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea
PubChem CID56676338
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23ClN2O/c1-10-15(19)3-2-4-16(10)20-18(22)21-17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,11-14,17H,5-9H2,1H3,(H2,20,21,22)
InChIKeyXAVBHOGCIHFTHW-UHFFFAOYSA-N
XLogP4.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea?
The IUPAC name of 1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea (CID 56676338) is 1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea is Cc1c(Cl)cccc1NC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea?
The InChIKey is XAVBHOGCIHFTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O/c1-10-15(19)3-2-4-16(10)20-18(22)21-17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,11-14,17H,5-9H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea?
1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea has a molecular weight of 318.85 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(3-chloro-2-methylphenyl)urea is sourced from PubChem (CID 56676338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).