1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea

C21H28N2O4 — CID 60554654

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2ccccc2OCC(C)C)cc1OC
InChIInChI=1S/C21H28N2O4/c1-15(2)14-27-18-8-6-5-7-17(18)13-23-21(24)22-12-16-9-10-19(25-3)20(11-16)26-4/h5-11,15H,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyRVSIDOMPFBKAGD-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.74
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea (PubChem CID 60554654) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea
PubChem CID60554654
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2ccccc2OCC(C)C)cc1OC
InChIInChI=1S/C21H28N2O4/c1-15(2)14-27-18-8-6-5-7-17(18)13-23-21(24)22-12-16-9-10-19(25-3)20(11-16)26-4/h5-11,15H,12-14H2,1-4H3,(H2,22,23,24)
InChIKeyRVSIDOMPFBKAGD-UHFFFAOYSA-N
XLogP3.74
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-propan-2-ylphenyl)urea
CID 3613341
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-methylphenyl)methyl]urea
CID 38326796
1-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]urea
CID 51091708
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 38223348
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
3-(3,4-dimethoxyphenyl)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 43908307
1-[2-(2-chlorophenoxy)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 112970590
1-[(2,4-dichlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157404
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[2-(2-methylpropoxy)phenyl]methanamine
CID 54855372
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]urea
CID 60541664

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea (CID 60554654) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea is COc1ccc(CNC(=O)NCc2ccccc2OCC(C)C)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea?
The InChIKey is RVSIDOMPFBKAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15(2)14-27-18-8-6-5-7-17(18)13-23-21(24)22-12-16-9-10-19(25-3)20(11-16)26-4/h5-11,15H,12-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea has a molecular weight of 372.47 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea is sourced from PubChem (CID 60554654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).