N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide

C23H22N4O4 — CID 50818482

IUPACN-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(C)cc1N/C(=N/Cc1ccccn1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N4O4/c1-15-6-8-19(29-2)18(11-15)26-23(25-13-17-5-3-4-10-24-17)27-22(28)16-7-9-20-21(12-16)31-14-30-20/h3-12H,13-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyCMYALUWGUPBCSQ-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.53
Rot. Bonds5

About N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide

N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 50818482) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID50818482
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(C)cc1N/C(=N/Cc1ccccn1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N4O4/c1-15-6-8-19(29-2)18(11-15)26-23(25-13-17-5-3-4-10-24-17)27-22(28)16-7-9-20-21(12-16)31-14-30-20/h3-12H,13-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyCMYALUWGUPBCSQ-UHFFFAOYSA-N
XLogP3.53
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.53
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

N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293472
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817964
N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 50818107
N-[N-(2-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293463
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17460856
3,4-dimethyl-N-[N-(2-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817762
N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817509
3-methyl-N-[N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817971
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
N-[N-(3,4-dimethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293024
3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771201
N-[N-(2-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089443

Frequently Asked Questions

What is the IUPAC name of N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide (CID 50818482) is N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(C)cc1N/C(=N/Cc1ccccn1)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CMYALUWGUPBCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-6-8-19(29-2)18(11-15)26-23(25-13-17-5-3-4-10-24-17)27-22(28)16-7-9-20-21(12-16)31-14-30-20/h3-12H,13-14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 50818482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).