1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea

C18H30N2O3 — CID 111505764

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea
SMILESCOc1ccccc1C(C)CNC(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C18H30N2O3/c1-13(15-8-6-7-9-16(15)23-5)11-19-17(22)20-12-18(3,4)10-14(2)21/h6-9,13-14,21H,10-12H2,1-5H3,(H2,19,20,22)
InChIKeyLLVHGTWPFFBXCT-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.89
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea (PubChem CID 111505764) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea
PubChem CID111505764
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea
SMILESCOc1ccccc1C(C)CNC(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C18H30N2O3/c1-13(15-8-6-7-9-16(15)23-5)11-19-17(22)20-12-18(3,4)10-14(2)21/h6-9,13-14,21H,10-12H2,1-5H3,(H2,19,20,22)
InChIKeyLLVHGTWPFFBXCT-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473215
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea
CID 111473925
1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111503860
1-(4-hydroxy-2,2-dimethylpentyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111507544
1-(1-hydroxypentan-3-yl)-3-[2-(2-methoxyphenyl)propyl]urea
CID 111455135
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
2-(2-cyanophenoxy)-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111480051
1-(2-hydroxy-3,3-dimethylbutyl)-3-[(2-methoxyphenyl)methyl]urea
CID 111119483
1-[(2-methoxyphenyl)methyl]-3-(2-phenylpropyl)urea
CID 51291119
1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111603978
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
CID 111479334
(2-methoxyphenyl) 2-(2,2-dimethylpropylcarbamoylamino)acetate
CID 110671040

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea (CID 111505764) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea is COc1ccccc1C(C)CNC(=O)NCC(C)(C)CC(C)O.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea?
The InChIKey is LLVHGTWPFFBXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-13(15-8-6-7-9-16(15)23-5)11-19-17(22)20-12-18(3,4)10-14(2)21/h6-9,13-14,21H,10-12H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea has a molecular weight of 322.45 g/mol, XLogP of 2.89, 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-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea is sourced from PubChem (CID 111505764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).