1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea

C21H28N2O4 — CID 90599815

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea
SMILESCCC(CNC(=O)NCc1ccc(OC)c(OC)c1)(OC)c1ccccc1
InChIInChI=1S/C21H28N2O4/c1-5-21(27-4,17-9-7-6-8-10-17)15-23-20(24)22-14-16-11-12-18(25-2)19(13-16)26-3/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyQEMUTDYSFWPNNG-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.45
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea

1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea (PubChem CID 90599815) 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-methoxy-2-phenylbutyl)urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea
PubChem CID90599815
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea
SMILESCCC(CNC(=O)NCc1ccc(OC)c(OC)c1)(OC)c1ccccc1
InChIInChI=1S/C21H28N2O4/c1-5-21(27-4,17-9-7-6-8-10-17)15-23-20(24)22-14-16-11-12-18(25-2)19(13-16)26-3/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyQEMUTDYSFWPNNG-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(2-methoxy-2-phenylbutyl)prop-2-enamide
CID 90599553
N-benzyl-N'-(2-methoxy-2-phenylbutyl)oxamide
CID 90599704
N-[(4-fluorophenyl)methyl]-N'-(2-methoxy-2-phenylbutyl)oxamide
CID 90599726
N'-(2-methoxy-2-phenylbutyl)oxamide
CID 90599769
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 38223348
2,4-dimethoxy-N-(2-methoxy-2-phenylbutyl)benzamide
CID 90599515
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
CID 55769817
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-1-hydroxy-2-methylbutan-2-yl]urea
CID 95772333
2-amino-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-phenylpropanamide;hydrochloride
CID 120592099
3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167353

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea (CID 90599815) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea is CCC(CNC(=O)NCc1ccc(OC)c(OC)c1)(OC)c1ccccc1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea?
The InChIKey is QEMUTDYSFWPNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-5-21(27-4,17-9-7-6-8-10-17)15-23-20(24)22-14-16-11-12-18(25-2)19(13-16)26-3/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxy-2-phenylbutyl)urea has a molecular weight of 372.47 g/mol, XLogP of 3.45, 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-methoxy-2-phenylbutyl)urea is sourced from PubChem (CID 90599815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).