3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide

C₁₅H₂₀ClN₃O₂ — CID 79511251

About 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide

3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide (PubChem CID 79511251) has the molecular formula C₁₅H₂₀ClN₃O₂ and a molecular weight of 309.80 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide.

Molecular Properties

• Compound Name: 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide
• PubChem CID: 79511251
• Molecular Formula: C₁₅H₂₀ClN₃O₂
• Molecular Weight: 309.80 g/mol
• Exact Mass: 309.12
• IUPAC Name: 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide
• SMILES: NCC1CCC(C(=O)Nc2cc(C(N)=O)ccc2Cl)CC1
• InChI: InChI=1S/C15H20ClN3O2/c16-12-6-5-11(14(18)20)7-13(12)19-15(21)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2,(H2,18,20)(H,19,21)
• InChIKey: NDUXVTONAKELJB-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 98.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.80
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide?

The IUPAC name of 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide (CID 79511251) is 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide.

What is the SMILES notation for 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide?

The canonical SMILES for 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide is NCC1CCC(C(=O)Nc2cc(C(N)=O)ccc2Cl)CC1.

What is the InChIKey of 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide?

The InChIKey is NDUXVTONAKELJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c16-12-6-5-11(14(18)20)7-13(12)19-15(21)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2,(H2,18,20)(H,19,21).

What are the key properties of 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide?

3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide has a molecular weight of 309.80 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-chlorobenzamide is sourced from PubChem (CID 79511251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79511251 — identifiers, structure, computed properties (public domain)

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