1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea

C21H30N2O3 — CID 108896002

IUPAC1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OCC
InChIInChI=1S/C21H30N2O3/c1-3-25-18-6-5-17(10-19(18)26-4-2)22-20(24)23-21-11-14-7-15(12-21)9-16(8-14)13-21/h5-6,10,14-16H,3-4,7-9,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyOTFKCVCYSJXQSY-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.57
Rot. Bonds6

About 1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea

1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea (PubChem CID 108896002) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea
PubChem CID108896002
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OCC
InChIInChI=1S/C21H30N2O3/c1-3-25-18-6-5-17(10-19(18)26-4-2)22-20(24)23-21-11-14-7-15(12-21)9-16(8-14)13-21/h5-6,10,14-16H,3-4,7-9,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyOTFKCVCYSJXQSY-UHFFFAOYSA-N
XLogP4.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
1-(1-adamantyl)-3-[1-(2-ethoxy-5-methylphenyl)ethyl]urea
CID 108895977
1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
CID 108896079
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
N-(4-ethoxy-3-fluorophenyl)adamantane-1-carboxamide
CID 60538227
1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 22932317
2-[(3,4-diethoxyphenyl)carbamoylamino]propanoic acid
CID 61186187
1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
CID 71595179
2-[(3,4-diethoxyphenyl)carbamoylamino]acetic acid
CID 18072393
1-(3,4-diethoxyphenyl)-3-ethenylurea
CID 108909159

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea (CID 108896002) is 1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea is CCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OCC.
What is the InChIKey of 1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea?
The InChIKey is OTFKCVCYSJXQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-25-18-6-5-17(10-19(18)26-4-2)22-20(24)23-21-11-14-7-15(12-21)9-16(8-14)13-21/h5-6,10,14-16H,3-4,7-9,11-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea?
1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea has a molecular weight of 358.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea is sourced from PubChem (CID 108896002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).