1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea

C16H24N2O4 — CID 146087686

IUPAC1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea
SMILESCOc1ccc(CN(C)C(=O)NC2CCCOCC2)cc1O
InChIInChI=1S/C16H24N2O4/c1-18(11-12-5-6-15(21-2)14(19)10-12)16(20)17-13-4-3-8-22-9-7-13/h5-6,10,13,19H,3-4,7-9,11H2,1-2H3,(H,17,20)
InChIKeyGVNVEGRNQHRNMA-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.11
Rot. Bonds4

About 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea

1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea (PubChem CID 146087686) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea.

Molecular Properties

Compound Name1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea
PubChem CID146087686
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea
SMILESCOc1ccc(CN(C)C(=O)NC2CCCOCC2)cc1O
InChIInChI=1S/C16H24N2O4/c1-18(11-12-5-6-15(21-2)14(19)10-12)16(20)17-13-4-3-8-22-9-7-13/h5-6,10,13,19H,3-4,7-9,11H2,1-2H3,(H,17,20)
InChIKeyGVNVEGRNQHRNMA-UHFFFAOYSA-N
XLogP2.11
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 87040459
3-cyclohexyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 113095856
3-cyclopropyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 113095862
4-(aminomethyl)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyloxane-4-carboxamide
CID 120927235
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 119744992
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 119301226
3-amino-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119301207
1-benzyl-1-methyl-3-(oxolan-3-yl)urea
CID 115759352
3-(1-tert-butylpyrrolidin-3-yl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylurea
CID 131945280
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide
CID 66750690
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 86826853
N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine
CID 65076929

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea?
The IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea (CID 146087686) is 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea.
What is the SMILES notation for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea?
The canonical SMILES for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea is COc1ccc(CN(C)C(=O)NC2CCCOCC2)cc1O.
What is the InChIKey of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea?
The InChIKey is GVNVEGRNQHRNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-18(11-12-5-6-15(21-2)14(19)10-12)16(20)17-13-4-3-8-22-9-7-13/h5-6,10,13,19H,3-4,7-9,11H2,1-2H3,(H,17,20).
What are the key properties of 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea?
1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea has a molecular weight of 308.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-3-(oxepan-4-yl)urea is sourced from PubChem (CID 146087686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).