1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea

C20H27ClN2O2 — CID 108875476

IUPAC1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27ClN2O2/c1-12(20-9-13-5-14(10-20)7-15(6-13)11-20)22-19(24)23-17-8-16(21)3-4-18(17)25-2/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H2,22,23,24)
InChIKeyFHDGWJXXPSPYEA-UHFFFAOYSA-N
MW362.90 g/mol
LogP5.07
Rot. Bonds4

About 1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea

1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea (PubChem CID 108875476) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
PubChem CID108875476
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27ClN2O2/c1-12(20-9-13-5-14(10-20)7-15(6-13)11-20)22-19(24)23-17-8-16(21)3-4-18(17)25-2/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H2,22,23,24)
InChIKeyFHDGWJXXPSPYEA-UHFFFAOYSA-N
XLogP5.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.90
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(1-adamantyl)ethyl]-3-(2-methoxyphenyl)urea
CID 108866526
2-(1-adamantyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2959876
N-[(1R)-1-(1-adamantyl)ethyl]-2,6-dimethoxybenzamide
CID 7302966
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)acetamide
CID 7929641
(2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-propylpropanamide
CID 51928333
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61184240
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
CID 119262144
N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-methoxy-5-methylphenyl)acetamide
CID 9192602
1-(5-chloro-2-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108875482
1-(5-chloro-2-methoxyphenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 45147188

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea (CID 108875476) is 1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea is COc1ccc(Cl)cc1NC(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea?
The InChIKey is FHDGWJXXPSPYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-12(20-9-13-5-14(10-20)7-15(6-13)11-20)22-19(24)23-17-8-16(21)3-4-18(17)25-2/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea?
1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea has a molecular weight of 362.90 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea is sourced from PubChem (CID 108875476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).