1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea

C19H25ClN2O — CID 108896104

IUPAC1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25ClN2O/c20-17-3-1-2-13(9-17)4-5-21-18(23)22-19-10-14-6-15(11-19)8-16(7-14)12-19/h1-3,9,14-16H,4-8,10-12H2,(H2,21,22,23)
InChIKeyPNKHUVKEFKELOO-UHFFFAOYSA-N
MW332.87 g/mol
LogP4.15
Rot. Bonds4

About 1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea

1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea (PubChem CID 108896104) has the molecular formula C19H25ClN2O and a molecular weight of 332.87 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea
PubChem CID108896104
Molecular FormulaC19H25ClN2O
Molecular Weight332.87 g/mol
Exact Mass332.17
IUPAC Name1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25ClN2O/c20-17-3-1-2-13(9-17)4-5-21-18(23)22-19-10-14-6-15(11-19)8-16(7-14)12-19/h1-3,9,14-16H,4-8,10-12H2,(H2,21,22,23)
InChIKeyPNKHUVKEFKELOO-UHFFFAOYSA-N
XLogP4.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(4-chlorophenyl)cyclopropyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 113215461
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
1-(1-adamantyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 2942269
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
2-(3-chlorophenyl)ethylurea
CID 127513466
2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 113214484
1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
CID 3250585
1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108901546
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
2-(1-adamantyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 2741139

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea (CID 108896104) is 1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea is O=C(NCCc1cccc(Cl)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea?
The InChIKey is PNKHUVKEFKELOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c20-17-3-1-2-13(9-17)4-5-21-18(23)22-19-10-14-6-15(11-19)8-16(7-14)12-19/h1-3,9,14-16H,4-8,10-12H2,(H2,21,22,23).
What are the key properties of 1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea?
1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea has a molecular weight of 332.87 g/mol, XLogP of 4.15, 4 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-(3-chlorophenyl)ethyl]urea is sourced from PubChem (CID 108896104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).