1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea

C34H50N4O6 — CID 22932317

IUPAC1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCOc1ccc(NC(=O)NC(C)(C)CC(C)(C)C)cc1O.COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIInChI=1S/C18H24N2O3.C16H26N2O3/c1-23-16-3-2-14(7-15(16)21)19-17(22)20-18-8-11-4-12(9-18)6-13(5-11)10-18;1-15(2,3)10-16(4,5)18-14(20)17-11-7-8-13(21-6)12(19)9-11/h2-3,7,11-13,21H,4-6,8-10H2,1H3,(H2,19,20,22);7-9,19H,10H2,1-6H3,(H2,17,18,20)
InChIKeyLTKSAEZINSMPQR-UHFFFAOYSA-N
MW610.80 g/mol
LogP7.23
Rot. Bonds7

About 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea

1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 22932317) has the molecular formula C34H50N4O6 and a molecular weight of 610.80 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID22932317
Molecular FormulaC34H50N4O6
Molecular Weight610.80 g/mol
Exact Mass610.37
IUPAC Name1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCOc1ccc(NC(=O)NC(C)(C)CC(C)(C)C)cc1O.COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIInChI=1S/C18H24N2O3.C16H26N2O3/c1-23-16-3-2-14(7-15(16)21)19-17(22)20-18-8-11-4-12(9-18)6-13(5-11)10-18;1-15(2,3)10-16(4,5)18-14(20)17-11-7-8-13(21-6)12(19)9-11/h2-3,7,11-13,21H,4-6,8-10H2,1H3,(H2,19,20,22);7-9,19H,10H2,1-6H3,(H2,17,18,20)
InChIKeyLTKSAEZINSMPQR-UHFFFAOYSA-N
XLogP7.23
TPSA141.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 57.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10245038
1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea
CID 108896002
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10086074
1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
CID 108896079
1-(1-adamantyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895563
2-amino-3,3,3-trifluoro-N-(3-hydroxy-4-methoxyphenyl)-2-methylpropanamide
CID 79797113
N-(3-hydroxy-4-methoxyphenyl)-2-methyl-2-(methylamino)propanamide
CID 62846141
1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
CID 71595179
2-amino-N-(3-hydroxy-4-methoxyphenyl)-2-phenylpropanamide
CID 62488059
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(1-adamantyl)urea
CID 5296041
1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 22932395

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea (CID 22932317) is 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea is COc1ccc(NC(=O)NC(C)(C)CC(C)(C)C)cc1O.COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O.
What is the InChIKey of 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is LTKSAEZINSMPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3.C16H26N2O3/c1-23-16-3-2-14(7-15(16)21)19-17(22)20-18-8-11-4-12(9-18)6-13(5-11)10-18;1-15(2,3)10-16(4,5)18-14(20)17-11-7-8-13(21-6)12(19)9-11/h2-3,7,11-13,21H,4-6,8-10H2,1H3,(H2,19,20,22);7-9,19H,10H2,1-6H3,(H2,17,18,20).
What are the key properties of 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 610.80 g/mol, XLogP of 7.23, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea;1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 22932317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).