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

C23H23N5O2 — CID 50773150

IUPAC3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C)c2)c1
InChIInChI=1S/C23H23N5O2/c1-16-5-3-7-20(13-16)27-23(25-15-18-9-11-24-12-10-18)28-22(30)19-6-4-8-21(14-19)26-17(2)29/h3-14H,15H2,1-2H3,(H,26,29)(H2,25,27,28,30)
InChIKeyTUZQTQKTNGKEPO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.75
Rot. Bonds5

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

3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50773150) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50773150
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C)c2)c1
InChIInChI=1S/C23H23N5O2/c1-16-5-3-7-20(13-16)27-23(25-15-18-9-11-24-12-10-18)28-22(30)19-6-4-8-21(14-19)26-17(2)29/h3-14H,15H2,1-2H3,(H,26,29)(H2,25,27,28,30)
InChIKeyTUZQTQKTNGKEPO-UHFFFAOYSA-N
XLogP3.75
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.75
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-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773147
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
3-methyl-N-[N-(2-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771336
3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817633
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50773165
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818168
4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771222
3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773195

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50773150) is 3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is CC(=O)Nc1cccc(C(=O)N/C(=N\Cc2ccncc2)Nc2cccc(C)c2)c1.
What is the InChIKey of 3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is TUZQTQKTNGKEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16-5-3-7-20(13-16)27-23(25-15-18-9-11-24-12-10-18)28-22(30)19-6-4-8-21(14-19)26-17(2)29/h3-14H,15H2,1-2H3,(H,26,29)(H2,25,27,28,30).
What are the key properties of 3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 401.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50773150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).