1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea

C21H27N3O4 — CID 91629836

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC(c2cccnc2)C2CCOCC2)cc1OC
InChIInChI=1S/C21H27N3O4/c1-26-18-6-5-15(12-19(18)27-2)13-23-21(25)24-20(16-7-10-28-11-8-16)17-4-3-9-22-14-17/h3-6,9,12,14,16,20H,7-8,10-11,13H2,1-2H3,(H2,23,24,25)
InChIKeyYBIVBYWRFUPKJQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.07
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea (PubChem CID 91629836) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea
PubChem CID91629836
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC(c2cccnc2)C2CCOCC2)cc1OC
InChIInChI=1S/C21H27N3O4/c1-26-18-6-5-15(12-19(18)27-2)13-23-21(25)24-20(16-7-10-28-11-8-16)17-4-3-9-22-14-17/h3-6,9,12,14,16,20H,7-8,10-11,13H2,1-2H3,(H2,23,24,25)
InChIKeyYBIVBYWRFUPKJQ-UHFFFAOYSA-N
XLogP3.07
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea (CID 91629836) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea is COc1ccc(CNC(=O)NC(c2cccnc2)C2CCOCC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea?
The InChIKey is YBIVBYWRFUPKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-26-18-6-5-15(12-19(18)27-2)13-23-21(25)24-20(16-7-10-28-11-8-16)17-4-3-9-22-14-17/h3-6,9,12,14,16,20H,7-8,10-11,13H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea has a molecular weight of 385.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[oxan-4-yl(pyridin-3-yl)methyl]urea is sourced from PubChem (CID 91629836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).