1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea

C18H30N2O3 — CID 111508975

IUPAC1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea
SMILESCC(C)C(C)(O)CNC(=O)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-13(2)18(6,22)12-20-16(21)19-11-14-9-7-8-10-15(14)23-17(3,4)5/h7-10,13,22H,11-12H2,1-6H3,(H2,19,20,21)
InChIKeyHXAIISYAJJCOSW-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.07
Rot. Bonds6

About 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea

1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea (PubChem CID 111508975) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea
PubChem CID111508975
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea
SMILESCC(C)C(C)(O)CNC(=O)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-13(2)18(6,22)12-20-16(21)19-11-14-9-7-8-10-15(14)23-17(3,4)5/h7-10,13,22H,11-12H2,1-6H3,(H2,19,20,21)
InChIKeyHXAIISYAJJCOSW-UHFFFAOYSA-N
XLogP3.07
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanamide
CID 110444704
N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-phenylacetamide
CID 110442352
1-(2-ethoxyphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120450
ethyl N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamate
CID 110445074
N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-phenylpropanamide
CID 110441563
1-(2-hydroxy-2,3-dimethylbutyl)-3-[(3-methylphenyl)methyl]urea
CID 111120935
1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389858
1-[2-(2-fluorophenoxy)propyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111508685
methyl 2-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111690238
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111509604
N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyridine-2-carboxamide
CID 110444354
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea (CID 111508975) is 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea is CC(C)C(C)(O)CNC(=O)NCc1ccccc1OC(C)(C)C.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea?
The InChIKey is HXAIISYAJJCOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-13(2)18(6,22)12-20-16(21)19-11-14-9-7-8-10-15(14)23-17(3,4)5/h7-10,13,22H,11-12H2,1-6H3,(H2,19,20,21).
What are the key properties of 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea?
1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea has a molecular weight of 322.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylbutyl)-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]urea is sourced from PubChem (CID 111508975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).