4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane

C32H39ClN6O — CID 142119659

About 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane

4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane (PubChem CID 142119659) has the molecular formula C32H39ClN6O and a molecular weight of 559.16 g/mol. Its IUPAC name is 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane.

Molecular Properties

• Compound Name: 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane
• PubChem CID: 142119659
• Molecular Formula: C32H39ClN6O
• Molecular Weight: 559.16 g/mol
• Exact Mass: 558.29
• IUPAC Name: 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane
• SMILES: C/C=N/C1=C(C)C=C(Cn2ccnc2C)c2cc(Cl)ccc2C1N1CCN(C(=O)Nc2ccccc2)CC1.CC
• InChI: InChI=1S/C30H33ClN6O.C2H6/c1-4-32-28-21(2)18-23(20-37-13-12-33-22(37)3)27-19-24(31)10-11-26(27)29(28)35-14-16-36(17-15-35)30(38)34-25-8-6-5-7-9-25;1-2/h4-13,18-19,29H,14-17,20H2,1-3H3,(H,34,38);1-2H3/b32-4+
• InChIKey: XLRRLQGXTHKOBK-IZNNOQGQSA-N
• XLogP: 7.22
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.16
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane?

The IUPAC name of 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane (CID 142119659) is 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane.

What is the SMILES notation for 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane?

The canonical SMILES for 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane is C/C=N/C1=C(C)C=C(Cn2ccnc2C)c2cc(Cl)ccc2C1N1CCN(C(=O)Nc2ccccc2)CC1.CC.

What is the InChIKey of 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane?

The InChIKey is XLRRLQGXTHKOBK-IZNNOQGQSA-N. The full InChI is InChI=1S/C30H33ClN6O.C2H6/c1-4-32-28-21(2)18-23(20-37-13-12-33-22(37)3)27-19-24(31)10-11-26(27)29(28)35-14-16-36(17-15-35)30(38)34-25-8-6-5-7-9-25;1-2/h4-13,18-19,29H,14-17,20H2,1-3H3,(H,34,38);1-2H3/b32-4+;.

What are the key properties of 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane?

4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane has a molecular weight of 559.16 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-6-(ethylideneamino)-7-methyl-9-[(2-methylimidazol-1-yl)methyl]-5H-benzo[7]annulen-5-yl]-N-phenylpiperazine-1-carboxamide;ethane is sourced from PubChem (CID 142119659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).