1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea

C31H31FN2O4 — CID 42707828

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
SMILESCOc1ccc(CCN(Cc2cccc(OCc3ccccc3)c2)C(=O)Nc2cccc(F)c2)cc1OC
InChIInChI=1S/C31H31FN2O4/c1-36-29-15-14-23(19-30(29)37-2)16-17-34(31(35)33-27-12-7-11-26(32)20-27)21-25-10-6-13-28(18-25)38-22-24-8-4-3-5-9-24/h3-15,18-20H,16-17,21-22H2,1-2H3,(H,33,35)
InChIKeySHFOCJPEYLELIJ-UHFFFAOYSA-N
MW514.60 g/mol
LogP6.70
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea (PubChem CID 42707828) has the molecular formula C31H31FN2O4 and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
PubChem CID42707828
Molecular FormulaC31H31FN2O4
Molecular Weight514.60 g/mol
Exact Mass514.23
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
SMILESCOc1ccc(CCN(Cc2cccc(OCc3ccccc3)c2)C(=O)Nc2cccc(F)c2)cc1OC
InChIInChI=1S/C31H31FN2O4/c1-36-29-15-14-23(19-30(29)37-2)16-17-34(31(35)33-27-12-7-11-26(32)20-27)21-25-10-6-13-28(18-25)38-22-24-8-4-3-5-9-24/h3-15,18-20H,16-17,21-22H2,1-2H3,(H,33,35)
InChIKeySHFOCJPEYLELIJ-UHFFFAOYSA-N
XLogP6.70
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 42704940
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708372
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686
3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 42702097
1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42700124
3-(3-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42705031
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)urea
CID 42695524
1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3849975
1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42702059
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 3494114
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 42723880
2-[butan-2-yl-[(3-fluorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4033704

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea (CID 42707828) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea is COc1ccc(CCN(Cc2cccc(OCc3ccccc3)c2)C(=O)Nc2cccc(F)c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea?
The InChIKey is SHFOCJPEYLELIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O4/c1-36-29-15-14-23(19-30(29)37-2)16-17-34(31(35)33-27-12-7-11-26(32)20-27)21-25-10-6-13-28(18-25)38-22-24-8-4-3-5-9-24/h3-15,18-20H,16-17,21-22H2,1-2H3,(H,33,35).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea has a molecular weight of 514.60 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea is sourced from PubChem (CID 42707828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).