4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide

C22H26N2O5 — CID 109045599

IUPAC4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(C(=O)NCC3CCCO3)cc2)cc1OC
InChIInChI=1S/C22H26N2O5/c1-27-19-10-5-15(12-20(19)28-2)13-23-21(25)16-6-8-17(9-7-16)22(26)24-14-18-4-3-11-29-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPDGKEHUACRIFEJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.54
Rot. Bonds8

About 4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide

4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide (PubChem CID 109045599) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
PubChem CID109045599
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(C(=O)NCC3CCCO3)cc2)cc1OC
InChIInChI=1S/C22H26N2O5/c1-27-19-10-5-15(12-20(19)28-2)13-23-21(25)16-6-8-17(9-7-16)22(26)24-14-18-4-3-11-29-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPDGKEHUACRIFEJ-UHFFFAOYSA-N
XLogP2.54
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
N-[(3,4-dimethoxyphenyl)methyl]-5-(oxolan-2-ylmethylamino)pyridine-2-carboxamide
CID 109185142
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 46466581
2-[(3,4-dimethoxyphenyl)methylamino]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109300914
3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 18160322
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95158953
N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643
2-methoxy-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65368575
3-iodo-4-methoxy-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17205639

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide (CID 109045599) is 4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide is COc1ccc(CNC(=O)c2ccc(C(=O)NCC3CCCO3)cc2)cc1OC.
What is the InChIKey of 4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide?
The InChIKey is PDGKEHUACRIFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-27-19-10-5-15(12-20(19)28-2)13-23-21(25)16-6-8-17(9-7-16)22(26)24-14-18-4-3-11-29-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide?
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 109045599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).