3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea

C21H30N2O3 — CID 15583000

IUPAC3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1cccc(OCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H30N2O3/c1-23(25-2)20(24)22-18-4-3-5-19(11-18)26-7-6-21-12-15-8-16(13-21)10-17(9-15)14-21/h3-5,11,15-17H,6-10,12-14H2,1-2H3,(H,22,24)
InChIKeyMZRIHPMSWHRBMI-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.70
Rot. Bonds6

About 3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea

3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea (PubChem CID 15583000) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea
PubChem CID15583000
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1cccc(OCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H30N2O3/c1-23(25-2)20(24)22-18-4-3-5-19(11-18)26-7-6-21-12-15-8-16(13-21)10-17(9-15)14-21/h3-5,11,15-17H,6-10,12-14H2,1-2H3,(H,22,24)
InChIKeyMZRIHPMSWHRBMI-UHFFFAOYSA-N
XLogP4.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea
CID 54473679
1-methoxy-1-methyl-3-[3-[3-(2-methylphenyl)propoxy]phenyl]urea
CID 12953602
1-methoxy-1-methyl-3-(3-phenoxyphenyl)urea
CID 13424071
3-[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 12801927
1-methoxy-1-methyl-3-[3-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]urea
CID 14499859
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787737
N-(3-hexoxyphenyl)adamantane-1-carboxamide
CID 54787334
[3-[2-(1-adamantyl)ethoxy]phenyl]methanamine
CID 106485177
3-[3-(2-aminoethoxy)phenyl]-1,1-dimethylurea
CID 79154063
1-amino-N-[3-[2-(dimethylamino)ethoxy]phenyl]cyclopropane-1-carboxamide
CID 65464434
tert-butyl N-[2-[3-[3-(1-adamantyl)propoxy]phenyl]ethyl]carbamate
CID 91096210
2-(1-adamantylamino)-N-(3-methoxyphenyl)acetamide
CID 7536728

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea (CID 15583000) is 3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea is CON(C)C(=O)Nc1cccc(OCCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea?
The InChIKey is MZRIHPMSWHRBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-23(25-2)20(24)22-18-4-3-5-19(11-18)26-7-6-21-12-15-8-16(13-21)10-17(9-15)14-21/h3-5,11,15-17H,6-10,12-14H2,1-2H3,(H,22,24).
What are the key properties of 3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea?
3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea has a molecular weight of 358.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 15583000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).