4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine

C22H29ClN4 — CID 15946061

About 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine

4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 15946061) has the molecular formula C22H29ClN4 and a molecular weight of 384.96 g/mol. Its IUPAC name is 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine
• PubChem CID: 15946061
• Molecular Formula: C22H29ClN4
• Molecular Weight: 384.96 g/mol
• Exact Mass: 384.21
• IUPAC Name: 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine
• SMILES: CCN(CC)CCCC(C)Nc1nc2ccccc2c2cc(Cl)nc(C)c12
• InChI: InChI=1S/C22H29ClN4/c1-5-27(6-2)13-9-10-15(3)24-22-21-16(4)25-20(23)14-18(21)17-11-7-8-12-19(17)26-22/h7-8,11-12,14-15H,5-6,9-10,13H2,1-4H3,(H,24,26)
• InChIKey: KSHPLPIRFNGEJF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.96
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine?

The IUPAC name of 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine (CID 15946061) is 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine.

What is the SMILES notation for 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine?

The canonical SMILES for 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nc2ccccc2c2cc(Cl)nc(C)c12.

What is the InChIKey of 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine?

The InChIKey is KSHPLPIRFNGEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4/c1-5-27(6-2)13-9-10-15(3)24-22-21-16(4)25-20(23)14-18(21)17-11-7-8-12-19(17)26-22/h7-8,11-12,14-15H,5-6,9-10,13H2,1-4H3,(H,24,26).

What are the key properties of 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine?

4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 384.96 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 15946061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).