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

C33H36N2O6 — CID 4562686

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCOc1ccccc1NC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C33H36N2O6/c1-37-28-13-9-8-12-27(28)34-33(36)35(19-18-24-14-16-29(38-2)31(20-24)39-3)22-26-15-17-30(32(21-26)40-4)41-23-25-10-6-5-7-11-25/h5-17,20-21H,18-19,22-23H2,1-4H3,(H,34,36)
InChIKeyJZQOLFPFZZQNSR-UHFFFAOYSA-N
MW556.66 g/mol
LogP6.58
Rot. Bonds13

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (PubChem CID 4562686) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
PubChem CID4562686
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCOc1ccccc1NC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C33H36N2O6/c1-37-28-13-9-8-12-27(28)34-33(36)35(19-18-24-14-16-29(38-2)31(20-24)39-3)22-26-15-17-30(32(21-26)40-4)41-23-25-10-6-5-7-11-25/h5-17,20-21H,18-19,22-23H2,1-4H3,(H,34,36)
InChIKeyJZQOLFPFZZQNSR-UHFFFAOYSA-N
XLogP6.58
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea with MolForge

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Related Compounds

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-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42707828
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-methylphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42697255
3-(3-chlorophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
CID 42702097
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 42723895
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 42705090
2-[butyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3984329
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (CID 4562686) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is COc1ccccc1NC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The InChIKey is JZQOLFPFZZQNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-37-28-13-9-8-12-27(28)34-33(36)35(19-18-24-14-16-29(38-2)31(20-24)39-3)22-26-15-17-30(32(21-26)40-4)41-23-25-10-6-5-7-11-25/h5-17,20-21H,18-19,22-23H2,1-4H3,(H,34,36).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea has a molecular weight of 556.66 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is sourced from PubChem (CID 4562686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).