1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea

C17H28N2O3 — CID 111107478

IUPAC1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea
SMILESCOCc1cccc(NC(=O)N(CCCO)CC(C)(C)C)c1
InChIInChI=1S/C17H28N2O3/c1-17(2,3)13-19(9-6-10-20)16(21)18-15-8-5-7-14(11-15)12-22-4/h5,7-8,11,20H,6,9-10,12-13H2,1-4H3,(H,18,21)
InChIKeyCKWZMRFXIRJAFR-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.10
Rot. Bonds7

About 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea

1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea (PubChem CID 111107478) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea
PubChem CID111107478
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea
SMILESCOCc1cccc(NC(=O)N(CCCO)CC(C)(C)C)c1
InChIInChI=1S/C17H28N2O3/c1-17(2,3)13-19(9-6-10-20)16(21)18-15-8-5-7-14(11-15)12-22-4/h5,7-8,11,20H,6,9-10,12-13H2,1-4H3,(H,18,21)
InChIKeyCKWZMRFXIRJAFR-UHFFFAOYSA-N
XLogP3.10
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[3-(methoxymethyl)phenyl]-2,2,3-trimethylbutanamide
CID 65264450
2-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 114994953
2-[[3-(methoxymethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637949
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea
CID 111107474
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(1-phenylpyrazol-4-yl)urea
CID 111458969
2-hydroxy-3-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 104644204
2-amino-N-[3-(methoxymethyl)phenyl]-2-methylbutanamide
CID 79796724
2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]-N-(3-methoxyphenyl)acetamide
CID 111107285
1-[(3-fluorophenyl)methyl]-3-[3-(methoxymethyl)phenyl]-1-methylurea
CID 86988690
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111107456
3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
CID 57213701
4-amino-N-[3-(methoxymethyl)phenyl]butanamide
CID 43698497

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea (CID 111107478) is 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea is COCc1cccc(NC(=O)N(CCCO)CC(C)(C)C)c1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea?
The InChIKey is CKWZMRFXIRJAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-17(2,3)13-19(9-6-10-20)16(21)18-15-8-5-7-14(11-15)12-22-4/h5,7-8,11,20H,6,9-10,12-13H2,1-4H3,(H,18,21).
What are the key properties of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea?
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea has a molecular weight of 308.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[3-(methoxymethyl)phenyl]urea is sourced from PubChem (CID 111107478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).