N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide

C24H24N4O4 — CID 50817482

IUPACN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H24N4O4/c1-2-30-20-8-5-18(6-9-20)23(29)28-24(26-16-17-4-3-11-25-15-17)27-19-7-10-21-22(14-19)32-13-12-31-21/h3-11,14-15H,2,12-13,16H2,1H3,(H2,26,27,28,29)
InChIKeyDTCYPJSUOGHNJC-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.65
Rot. Bonds6

About N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide

N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide (PubChem CID 50817482) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
PubChem CID50817482
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC NameN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H24N4O4/c1-2-30-20-8-5-18(6-9-20)23(29)28-24(26-16-17-4-3-11-25-15-17)27-19-7-10-21-22(14-19)32-13-12-31-21/h3-11,14-15H,2,12-13,16H2,1H3,(H2,26,27,28,29)
InChIKeyDTCYPJSUOGHNJC-UHFFFAOYSA-N
XLogP3.65
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817728
4-ethoxy-N-[N-(3-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818192
N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818217
N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817509
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771087
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94090383
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820087
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 55578633
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773412
ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818196
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide?
The IUPAC name of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide (CID 50817482) is N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide?
The canonical SMILES for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide?
The InChIKey is DTCYPJSUOGHNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-2-30-20-8-5-18(6-9-20)23(29)28-24(26-16-17-4-3-11-25-15-17)27-19-7-10-21-22(14-19)32-13-12-31-21/h3-11,14-15H,2,12-13,16H2,1H3,(H2,26,27,28,29).
What are the key properties of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide?
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide has a molecular weight of 432.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-ethoxybenzamide is sourced from PubChem (CID 50817482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).