3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide

C25H27N5O3 — CID 50817479

IUPAC3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide
SMILESCOc1ccc(C)cc1N/C(=N/Cc1cccnc1)NC(=O)c1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C25H27N5O3/c1-16-7-10-23(33-4)22(12-16)29-25(27-15-19-6-5-11-26-14-19)30-24(32)20-9-8-17(2)21(13-20)28-18(3)31/h5-14H,15H2,1-4H3,(H,28,31)(H2,27,29,30,32)
InChIKeyHMQCTJDJMJXOGC-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.06
Rot. Bonds6

About 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide

3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide (PubChem CID 50817479) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide
PubChem CID50817479
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide
SMILESCOc1ccc(C)cc1N/C(=N/Cc1cccnc1)NC(=O)c1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C25H27N5O3/c1-16-7-10-23(33-4)22(12-16)29-25(27-15-19-6-5-11-26-14-19)30-24(32)20-9-8-17(2)21(13-20)28-18(3)31/h5-14H,15H2,1-4H3,(H,28,31)(H2,27,29,30,32)
InChIKeyHMQCTJDJMJXOGC-UHFFFAOYSA-N
XLogP4.06
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818168
N-[N-(2,5-dimethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818468
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818585
3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818500
3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399
N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide
CID 50818526
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090288
3-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771201
N-[N-(2-methoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50771276
N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818249
N-[N-(3-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818472

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide?
The IUPAC name of 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide (CID 50817479) is 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide is COc1ccc(C)cc1N/C(=N/Cc1cccnc1)NC(=O)c1ccc(C)c(NC(C)=O)c1.
What is the InChIKey of 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide?
The InChIKey is HMQCTJDJMJXOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16-7-10-23(33-4)22(12-16)29-25(27-15-19-6-5-11-26-14-19)30-24(32)20-9-8-17(2)21(13-20)28-18(3)31/h5-14H,15H2,1-4H3,(H,28,31)(H2,27,29,30,32).
What are the key properties of 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide?
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide has a molecular weight of 445.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 50817479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).