3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

C25H28N4O — CID 50773195

IUPAC3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCc1cc(C)cc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C(C)C)c2)c1
InChIInChI=1S/C25H28N4O/c1-17(2)21-6-5-7-23(15-21)28-25(27-16-20-8-10-26-11-9-20)29-24(30)22-13-18(3)12-19(4)14-22/h5-15,17H,16H2,1-4H3,(H2,27,28,29,30)
InChIKeyXTKXNPPGXSWRAE-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.22
Rot. Bonds5

About 3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50773195) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50773195
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCc1cc(C)cc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C(C)C)c2)c1
InChIInChI=1S/C25H28N4O/c1-17(2)21-6-5-7-23(15-21)28-25(27-16-20-8-10-26-11-9-20)29-24(30)22-13-18(3)12-19(4)14-22/h5-15,17H,16H2,1-4H3,(H2,27,28,29,30)
InChIKeyXTKXNPPGXSWRAE-UHFFFAOYSA-N
XLogP5.22
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773147
4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773262
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3-methyl-N-[N-(2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771336
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50773165
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
methyl 3-[[N-(2-methylbenzoyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771151
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972
3,4,5-triethoxy-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771309

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50773195) is 3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is Cc1cc(C)cc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C(C)C)c2)c1.
What is the InChIKey of 3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is XTKXNPPGXSWRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-17(2)21-6-5-7-23(15-21)28-25(27-16-20-8-10-26-11-9-20)29-24(30)22-13-18(3)12-19(4)14-22/h5-15,17H,16H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 400.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50773195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).