N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C25H29ClN6O4 — CID 71457170

About N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71457170) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 71457170
• Molecular Formula: C25H29ClN6O4
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(C)c(NC(=O)CN(C)C)c(Cl)c2)cc1
• InChI: InChI=1S/C25H29ClN6O4/c1-14-10-16(11-19(26)22(14)29-20(33)13-32(3)4)12-28-25(27)30-24(34)21-15(2)36-31-23(21)17-6-8-18(35-5)9-7-17/h6-11H,12-13H2,1-5H3,(H,29,33)(H3,27,28,30,34)
• InChIKey: VEFVRPXDHUJVDN-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 135.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71457170) is N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(C)c(NC(=O)CN(C)C)c(Cl)c2)cc1.

What is the InChIKey of N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is VEFVRPXDHUJVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O4/c1-14-10-16(11-19(26)22(14)29-20(33)13-32(3)4)12-28-25(27)30-24(34)21-15(2)36-31-23(21)17-6-8-18(35-5)9-7-17/h6-11H,12-13H2,1-5H3,(H,29,33)(H3,27,28,30,34).

What are the key properties of N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 513.00 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[[3-chloro-4-[[2-(dimethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71457170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).