1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one

C26H30N6O2 — CID 23626733

About 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one

1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one (PubChem CID 23626733) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
• PubChem CID: 23626733
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one
• SMILES: Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCOCC1
• InChI: InChI=1S/C26H30N6O2/c1-18-3-8-22-23(17-18)32(26(33)31(2)30-25(22)19-10-15-34-16-11-19)21-6-4-20(5-7-21)27-12-9-24-28-13-14-29-24/h3-8,13-14,17,19,27H,9-12,15-16H2,1-2H3,(H,28,29)
• InChIKey: WUXPXQLYHBWAIO-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 85.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?

The IUPAC name of 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one (CID 23626733) is 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one.

What is the SMILES notation for 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?

The canonical SMILES for 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCOCC1.

What is the InChIKey of 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?

The InChIKey is WUXPXQLYHBWAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-18-3-8-22-23(17-18)32(26(33)31(2)30-25(22)19-10-15-34-16-11-19)21-6-4-20(5-7-21)27-12-9-24-28-13-14-29-24/h3-8,13-14,17,19,27H,9-12,15-16H2,1-2H3,(H,28,29).

What are the key properties of 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one?

1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one has a molecular weight of 458.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23626733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).