N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide

C25H28N4O4 — CID 50818107

IUPACN-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=N\Cc2ccccn2)Nc2ccc(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C25H28N4O4/c1-16-9-10-20(17(2)12-16)28-25(27-15-19-8-6-7-11-26-19)29-24(30)18-13-21(31-3)23(33-5)22(14-18)32-4/h6-14H,15H2,1-5H3,(H2,27,28,29,30)
InChIKeyIPSUMPKHLJEFII-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.12
Rot. Bonds7

About N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide

N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide (PubChem CID 50818107) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
PubChem CID50818107
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=N\Cc2ccccn2)Nc2ccc(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C25H28N4O4/c1-16-9-10-20(17(2)12-16)28-25(27-15-19-8-6-7-11-26-19)29-24(30)18-13-21(31-3)23(33-5)22(14-18)32-4/h6-14H,15H2,1-5H3,(H2,27,28,29,30)
InChIKeyIPSUMPKHLJEFII-UHFFFAOYSA-N
XLogP4.12
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.12
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

3,4-dimethyl-N-[N-(2-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817762
N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50818482
3-methyl-N-[N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817971
N-[N-(2,4-dimethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50773414
3,4,5-trimethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293745
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50818035
3-methoxy-N-[N-phenyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818075
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50817965
methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818417
3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818157
4-(2-amino-2-oxoethoxy)-N-(2,4-dimethylphenyl)-3,5-dimethoxybenzamide
CID 9243234
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide (CID 50818107) is N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/C(=N\Cc2ccccn2)Nc2ccc(C)cc2C)cc(OC)c1OC.
What is the InChIKey of N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
The InChIKey is IPSUMPKHLJEFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-9-10-20(17(2)12-16)28-25(27-15-19-8-6-7-11-26-19)29-24(30)18-13-21(31-3)23(33-5)22(14-18)32-4/h6-14H,15H2,1-5H3,(H2,27,28,29,30).
What are the key properties of N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide?
N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide has a molecular weight of 448.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 50818107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).