1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea

C26H28N2O5 — CID 42723895

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
SMILESCOc1ccc(CCN(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccccc2C)cc1OC
InChIInChI=1S/C26H28N2O5/c1-18-6-4-5-7-21(18)27-26(29)28(16-20-9-11-23-25(15-20)33-17-32-23)13-12-19-8-10-22(30-2)24(14-19)31-3/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,27,29)
InChIKeyMZHZGIMNFINCPE-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.02
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea (PubChem CID 42723895) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
PubChem CID42723895
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
SMILESCOc1ccc(CCN(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccccc2C)cc1OC
InChIInChI=1S/C26H28N2O5/c1-18-6-4-5-7-21(18)27-26(29)28(16-20-9-11-23-25(15-20)33-17-32-23)13-12-19-8-10-22(30-2)24(14-19)31-3/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,27,29)
InChIKeyMZHZGIMNFINCPE-UHFFFAOYSA-N
XLogP5.02
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea
CID 42723892
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 42723880
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42697255
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42723901
2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4004398
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708372
3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
CID 18315228
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3608497
2-(3,4-dimethoxyphenyl)-N-(2-methylphenyl)acetamide
CID 835508
3-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]urea
CID 42695299
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea (CID 42723895) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea is COc1ccc(CCN(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccccc2C)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea?
The InChIKey is MZHZGIMNFINCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-18-6-4-5-7-21(18)27-26(29)28(16-20-9-11-23-25(15-20)33-17-32-23)13-12-19-8-10-22(30-2)24(14-19)31-3/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,27,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea has a molecular weight of 448.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 42723895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).