4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate

C21H22N4O4 — CID 6419975

IUPAC4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate
SMILESCOc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1.O
InChIInChI=1S/C21H20N4O3.H2O/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16;/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27);1H2
InChIKeyICYQAMNVLLHURR-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.52
Rot. Bonds7

About 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate

4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate (PubChem CID 6419975) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate.

Molecular Properties

Compound Name4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate
PubChem CID6419975
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate
SMILESCOc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1.O
InChIInChI=1S/C21H20N4O3.H2O/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16;/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27);1H2
InChIKeyICYQAMNVLLHURR-UHFFFAOYSA-N
XLogP1.52
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate?
The IUPAC name of 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate (CID 6419975) is 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate.
What is the SMILES notation for 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate?
The canonical SMILES for 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate is COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1.O.
What is the InChIKey of 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate?
The InChIKey is ICYQAMNVLLHURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.H2O/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16;/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27);1H2.
What are the key properties of 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate?
4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate has a molecular weight of 394.43 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide;hydrate is sourced from PubChem (CID 6419975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).