1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea

C18H30N2O3 — CID 111505453

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
SMILESCOc1ccc(C(C)(C)CNC(=O)NCC(C)(C)CCO)cc1
InChIInChI=1S/C18H30N2O3/c1-17(2,10-11-21)12-19-16(22)20-13-18(3,4)14-6-8-15(23-5)9-7-14/h6-9,21H,10-13H2,1-5H3,(H2,19,20,22)
InChIKeyVSJMJVRLFLLFBW-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.68
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea (PubChem CID 111505453) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
PubChem CID111505453
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
SMILESCOc1ccc(C(C)(C)CNC(=O)NCC(C)(C)CCO)cc1
InChIInChI=1S/C18H30N2O3/c1-17(2,10-11-21)12-19-16(22)20-13-18(3,4)14-6-8-15(23-5)9-7-14/h6-9,21H,10-13H2,1-5H3,(H2,19,20,22)
InChIKeyVSJMJVRLFLLFBW-UHFFFAOYSA-N
XLogP2.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-N-[2-(4-methoxyphenyl)-2-methylpropyl]propanamide
CID 115139502
1-[(4-chlorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213547
1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213625
1-(4-ethoxyphenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213639
N-[2-(4-methoxyphenyl)-2-methylpropyl]pentanamide
CID 113090425
N-[2-(4-methoxyphenyl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 113090468
N-(4-hydroxy-2,2-dimethylbutyl)-2,4-dimethoxybenzamide
CID 103772268
4-amino-N-[2-(4-methoxyphenyl)-2-methylpropyl]butanamide
CID 110460825
N-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119758276
1-(2,4-difluorophenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213675
N-[2-(4-methoxyphenyl)-2-methylpropyl]-3-methylbenzamide
CID 113090429
2-amino-N-(4-hydroxy-2,2-dimethylbutyl)-5-methoxybenzamide
CID 106139273

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea (CID 111505453) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea is COc1ccc(C(C)(C)CNC(=O)NCC(C)(C)CCO)cc1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea?
The InChIKey is VSJMJVRLFLLFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-17(2,10-11-21)12-19-16(22)20-13-18(3,4)14-6-8-15(23-5)9-7-14/h6-9,21H,10-13H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea has a molecular weight of 322.45 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea is sourced from PubChem (CID 111505453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).