3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide

C41H53N7O — CID 143630742

About 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide

3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide (PubChem CID 143630742) has the molecular formula C41H53N7O and a molecular weight of 659.92 g/mol. Its IUPAC name is 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide.

Molecular Properties

• Compound Name: 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide
• PubChem CID: 143630742
• Molecular Formula: C41H53N7O
• Molecular Weight: 659.92 g/mol
• Exact Mass: 659.43
• IUPAC Name: 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide
• SMILES: C=N/C=C(\NCCN(CCC)C(=O)C(c1ccccc1C)C(C)(C)NC)c1ccc(-c2ccc(-c3cnc(C4CCCN4C)[nH]3)cc2)cc1
• InChI: InChI=1S/C41H53N7O/c1-8-24-48(40(49)38(41(3,4)43-6)34-13-10-9-12-29(34)2)26-23-44-35(27-42-5)32-19-15-30(16-20-32)31-17-21-33(22-18-31)36-28-45-39(46-36)37-14-11-25-47(37)7/h9-10,12-13,15-22,27-28,37-38,43-44H,5,8,11,14,23-26H2,1-4,6-7H3,(H,45,46)/b35-27-
• InChIKey: ARBQAEDVMRHCOV-LSWMGQQCSA-N
• XLogP: 7.43
• TPSA: 88.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.92
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide?

The IUPAC name of 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide (CID 143630742) is 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide.

What is the SMILES notation for 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide?

The canonical SMILES for 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide is C=N/C=C(\NCCN(CCC)C(=O)C(c1ccccc1C)C(C)(C)NC)c1ccc(-c2ccc(-c3cnc(C4CCCN4C)[nH]3)cc2)cc1.

What is the InChIKey of 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide?

The InChIKey is ARBQAEDVMRHCOV-LSWMGQQCSA-N. The full InChI is InChI=1S/C41H53N7O/c1-8-24-48(40(49)38(41(3,4)43-6)34-13-10-9-12-29(34)2)26-23-44-35(27-42-5)32-19-15-30(16-20-32)31-17-21-33(22-18-31)36-28-45-39(46-36)37-14-11-25-47(37)7/h9-10,12-13,15-22,27-28,37-38,43-44H,5,8,11,14,23-26H2,1-4,6-7H3,(H,45,46)/b35-27-.

What are the key properties of 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide?

3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide has a molecular weight of 659.92 g/mol, XLogP of 7.43, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide is sourced from PubChem (CID 143630742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).