N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide

C23H22N4O5 — CID 50817509

IUPACN-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C23H22N4O5/c1-29-18-8-6-17(11-20(18)30-2)26-23(25-13-15-4-3-9-24-12-15)27-22(28)16-5-7-19-21(10-16)32-14-31-19/h3-12H,13-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyGHVJGIRERBYPSO-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.23
Rot. Bonds6

About N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide

N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 50817509) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID50817509
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC NameN-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C23H22N4O5/c1-29-18-8-6-17(11-20(18)30-2)26-23(25-13-15-4-3-9-24-12-15)27-22(28)16-5-7-19-21(10-16)32-14-31-19/h3-12H,13-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyGHVJGIRERBYPSO-UHFFFAOYSA-N
XLogP3.23
TPSA103.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399
3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818500
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46297958
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50817482
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771138
N-[N-(3,4-dimethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293024
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818585
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090301
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771437
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide (CID 50817509) is N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(N/C(=N/Cc2cccnc2)NC(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GHVJGIRERBYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-29-18-8-6-17(11-20(18)30-2)26-23(25-13-15-4-3-9-24-12-15)27-22(28)16-5-7-19-21(10-16)32-14-31-19/h3-12H,13-14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 434.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 50817509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).