3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide

C24H25N5O2 — CID 50818168

IUPAC3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1cc(C(=O)N/C(=N\Cc2cccnc2)Nc2cccc(C)c2)ccc1C
InChIInChI=1S/C24H25N5O2/c1-16-6-4-8-21(12-16)28-24(26-15-19-7-5-11-25-14-19)29-23(31)20-10-9-17(2)22(13-20)27-18(3)30/h4-14H,15H2,1-3H3,(H,27,30)(H2,26,28,29,31)
InChIKeyKRIAVEVBVGGMGJ-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.05
Rot. Bonds5

About 3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide

3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50818168) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
PubChem CID50818168
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1cc(C(=O)N/C(=N\Cc2cccnc2)Nc2cccc(C)c2)ccc1C
InChIInChI=1S/C24H25N5O2/c1-16-6-4-8-21(12-16)28-24(26-15-19-7-5-11-25-14-19)29-23(31)20-10-9-17(2)22(13-20)27-18(3)30/h4-14H,15H2,1-3H3,(H,27,30)(H2,26,28,29,31)
InChIKeyKRIAVEVBVGGMGJ-UHFFFAOYSA-N
XLogP4.05
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
N-[N-(2,5-dimethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818468
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50817479
3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818500
N-[N-(3-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818472
3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817633
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818249
N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818217
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide (CID 50818168) is 3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide is CC(=O)Nc1cc(C(=O)N/C(=N\Cc2cccnc2)Nc2cccc(C)c2)ccc1C.
What is the InChIKey of 3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is KRIAVEVBVGGMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-16-6-4-8-21(12-16)28-24(26-15-19-7-5-11-25-14-19)29-23(31)20-10-9-17(2)22(13-20)27-18(3)30/h4-14H,15H2,1-3H3,(H,27,30)(H2,26,28,29,31).
What are the key properties of 3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 415.50 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50818168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).