N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide

C24H26ClN7O3 — CID 10141518

About N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide (PubChem CID 10141518) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
• PubChem CID: 10141518
• Molecular Formula: C24H26ClN7O3
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.18
• IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)CC2=C(c3cc(N)cc(N)c3)C(=O)C(Cl)=C(NN(C)C)C2=O)cc1
• InChI: InChI=1S/C24H26ClN7O3/c1-32(2)31-21-20(25)23(35)19(14-7-15(26)9-16(27)8-14)17(22(21)34)10-18(33)30-11-12-3-5-13(6-4-12)24(28)29/h3-9,31H,10-11,26-27H2,1-2H3,(H3,28,29)(H,30,33)
• InChIKey: UVFSONDIROUEBD-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 180.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?

The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide (CID 10141518) is N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide.

What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?

The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CC2=C(c3cc(N)cc(N)c3)C(=O)C(Cl)=C(NN(C)C)C2=O)cc1.

What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?

The InChIKey is UVFSONDIROUEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-32(2)31-21-20(25)23(35)19(14-7-15(26)9-16(27)8-14)17(22(21)34)10-18(33)30-11-12-3-5-13(6-4-12)24(28)29/h3-9,31H,10-11,26-27H2,1-2H3,(H3,28,29)(H,30,33).

What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?

N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide has a molecular weight of 495.97 g/mol, XLogP of 1.26, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylphenyl)methyl]-2-[4-chloro-2-(3,5-diaminophenyl)-5-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide is sourced from PubChem (CID 10141518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).