3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C34H41ClN8O2 — CID 140644944

About 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 140644944) has the molecular formula C34H41ClN8O2 and a molecular weight of 629.21 g/mol. Its IUPAC name is 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 140644944
• Molecular Formula: C34H41ClN8O2
• Molecular Weight: 629.21 g/mol
• Exact Mass: 628.30
• IUPAC Name: 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: CN(C)CCCc1ccc(NC(=O)C(N)Cc2ccc3cc(CCCC/N=C(\N)c4ncc(Cl)nc4C(N)=O)ccc3c2)cc1
• InChI: InChI=1S/C34H41ClN8O2/c1-43(2)17-5-7-22-10-14-27(15-11-22)41-34(45)28(36)20-24-9-13-25-18-23(8-12-26(25)19-24)6-3-4-16-39-32(37)30-31(33(38)44)42-29(35)21-40-30/h8-15,18-19,21,28H,3-7,16-17,20,36H2,1-2H3,(H2,37,39)(H2,38,44)(H,41,45)
• InChIKey: NPZOPWODWWTYQX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 165.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.21
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 140644944) is 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CN(C)CCCc1ccc(NC(=O)C(N)Cc2ccc3cc(CCCC/N=C(\N)c4ncc(Cl)nc4C(N)=O)ccc3c2)cc1.

What is the InChIKey of 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is NPZOPWODWWTYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN8O2/c1-43(2)17-5-7-22-10-14-27(15-11-22)41-34(45)28(36)20-24-9-13-25-18-23(8-12-26(25)19-24)6-3-4-16-39-32(37)30-31(33(38)44)42-29(35)21-40-30/h8-15,18-19,21,28H,3-7,16-17,20,36H2,1-2H3,(H2,37,39)(H2,38,44)(H,41,45).

What are the key properties of 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 629.21 g/mol, XLogP of 4.11, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 140644944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).