1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea

C20H27BrN2O — CID 108870510

IUPAC1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea
SMILESO=C(NCCc1ccccc1Br)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27BrN2O/c21-18-4-2-1-3-17(18)5-6-22-19(24)23-13-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16H,5-13H2,(H2,22,23,24)
InChIKeyJKINMNFIEHQXOS-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.51
Rot. Bonds5

About 1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea

1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea (PubChem CID 108870510) has the molecular formula C20H27BrN2O and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea
PubChem CID108870510
Molecular FormulaC20H27BrN2O
Molecular Weight391.35 g/mol
Exact Mass390.13
IUPAC Name1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea
SMILESO=C(NCCc1ccccc1Br)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27BrN2O/c21-18-4-2-1-3-17(18)5-6-22-19(24)23-13-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16H,5-13H2,(H2,22,23,24)
InChIKeyJKINMNFIEHQXOS-UHFFFAOYSA-N
XLogP4.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
CID 108864921
1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108900661
cis-(1R,2S)-N-[2-(2-bromophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 95287116
1-[2-(2-bromophenyl)ethyl]-3-[(E)-2-methylbut-1-enyl]urea
CID 108914513
N-[2-(1-adamantyl)ethyl]-2-bromobenzamide
CID 43008517
1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108870429
1-[2-(2-bromophenyl)ethyl]-3-(3-methylphenyl)urea
CID 108888015
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
1-(1-adamantylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108870498
1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea
CID 108900609

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea (CID 108870510) is 1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea is O=C(NCCc1ccccc1Br)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea?
The InChIKey is JKINMNFIEHQXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O/c21-18-4-2-1-3-17(18)5-6-22-19(24)23-13-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16H,5-13H2,(H2,22,23,24).
What are the key properties of 1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea?
1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea has a molecular weight of 391.35 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-[2-(2-bromophenyl)ethyl]urea is sourced from PubChem (CID 108870510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).