N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide

C24H24N4O6 — CID 46297958

IUPACN-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C24H24N4O6/c1-30-20-10-16(11-21(31-2)22(20)32-3)23(29)28-24(26-13-15-6-8-25-9-7-15)27-17-4-5-18-19(12-17)34-14-33-18/h4-12H,13-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyAHVGFDNCMBCEMI-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.23
Rot. Bonds7

About N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide

N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide (PubChem CID 46297958) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
PubChem CID46297958
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC NameN-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C24H24N4O6/c1-30-20-10-16(11-21(31-2)22(20)32-3)23(29)28-24(26-13-15-6-8-25-9-7-15)27-17-4-5-18-19(12-17)34-14-33-18/h4-12H,13-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyAHVGFDNCMBCEMI-UHFFFAOYSA-N
XLogP3.23
TPSA112.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50773165
3,5-dimethoxy-N-[N'-(pyridin-4-ylmethyl)-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]benzamide
CID 50771349
N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771437
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771138
N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817509
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-chloro-4-fluorobenzamide
CID 50773278
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771087
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771168
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972
3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818157
3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771309

Frequently Asked Questions

What is the IUPAC name of N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide (CID 46297958) is N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The InChIKey is AHVGFDNCMBCEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-30-20-10-16(11-21(31-2)22(20)32-3)23(29)28-24(26-13-15-6-8-25-9-7-15)27-17-4-5-18-19(12-17)34-14-33-18/h4-12H,13-14H2,1-3H3,(H2,26,27,28,29).
What are the key properties of N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide has a molecular weight of 464.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 46297958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).