2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide

C32H44N6O3 — CID 11584903

About 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide

2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide (PubChem CID 11584903) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide
• PubChem CID: 11584903
• Molecular Formula: C32H44N6O3
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.35
• IUPAC Name: 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide
• SMILES: CNCCN(C)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
• InChI: InChI=1S/C32H44N6O3/c1-32(2,3)28(39)21-37-27-17-10-9-16-26(27)30(23-12-7-6-8-13-23)35-38(31(37)41)22-29(40)34-24-14-11-15-25(20-24)36(5)19-18-33-4/h9-11,14-17,20,23,33H,6-8,12-13,18-19,21-22H2,1-5H3,(H,34,40)
• InChIKey: KSSPEYAJLNXWHK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide?

The IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide (CID 11584903) is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide.

What is the SMILES notation for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide?

The canonical SMILES for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide is CNCCN(C)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.

What is the InChIKey of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide?

The InChIKey is KSSPEYAJLNXWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O3/c1-32(2,3)28(39)21-37-27-17-10-9-16-26(27)30(23-12-7-6-8-13-23)35-38(31(37)41)22-29(40)34-24-14-11-15-25(20-24)36(5)19-18-33-4/h9-11,14-17,20,23,33H,6-8,12-13,18-19,21-22H2,1-5H3,(H,34,40).

What are the key properties of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide?

2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide has a molecular weight of 560.74 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide is sourced from PubChem (CID 11584903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).