2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide

C26H31ClN6O4 — CID 143213136

About 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide

2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide (PubChem CID 143213136) has the molecular formula C26H31ClN6O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide.

Molecular Properties

• Compound Name: 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide
• PubChem CID: 143213136
• Molecular Formula: C26H31ClN6O4
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide
• SMILES: CCOc1cc(C(Nc2ccc(C(N)N)cc2)C(=O)NNC(=O)c2ccnc(Cl)c2)ccc1OC(C)C
• InChI: InChI=1S/C26H31ClN6O4/c1-4-36-21-13-17(7-10-20(21)37-15(2)3)23(31-19-8-5-16(6-9-19)24(28)29)26(35)33-32-25(34)18-11-12-30-22(27)14-18/h5-15,23-24,31H,4,28-29H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: IDGVHRWSINXYCR-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 153.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide?

The IUPAC name of 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide (CID 143213136) is 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide.

What is the SMILES notation for 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide?

The canonical SMILES for 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide is CCOc1cc(C(Nc2ccc(C(N)N)cc2)C(=O)NNC(=O)c2ccnc(Cl)c2)ccc1OC(C)C.

What is the InChIKey of 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide?

The InChIKey is IDGVHRWSINXYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4/c1-4-36-21-13-17(7-10-20(21)37-15(2)3)23(31-19-8-5-16(6-9-19)24(28)29)26(35)33-32-25(34)18-11-12-30-22(27)14-18/h5-15,23-24,31H,4,28-29H2,1-3H3,(H,32,34)(H,33,35).

What are the key properties of 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide?

2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide has a molecular weight of 527.03 g/mol, XLogP of 3.45, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N'-[2-[4-(diaminomethyl)anilino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyridine-4-carbohydrazide is sourced from PubChem (CID 143213136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).