1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one

C23H29ClN2O2 — CID 66706432

About 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one

1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one (PubChem CID 66706432) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one
• PubChem CID: 66706432
• Molecular Formula: C23H29ClN2O2
• Molecular Weight: 400.95 g/mol
• Exact Mass: 400.19
• IUPAC Name: 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one
• SMILES: CC(C)(C)C(=O)COc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
• InChI: InChI=1S/C23H29ClN2O2/c1-23(2,3)21(27)15-28-18-7-4-16(5-8-18)14-26-22-19-11-13-25-12-10-17(19)6-9-20(22)24/h4-9,25-26H,10-15H2,1-3H3
• InChIKey: ZGLUIOPZJNFPCC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.95
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one?

The IUPAC name of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one (CID 66706432) is 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one.

What is the SMILES notation for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one?

The canonical SMILES for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.

What is the InChIKey of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one?

The InChIKey is ZGLUIOPZJNFPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-23(2,3)21(27)15-28-18-7-4-16(5-8-18)14-26-22-19-11-13-25-12-10-17(19)6-9-20(22)24/h4-9,25-26H,10-15H2,1-3H3.

What are the key properties of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one?

1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 400.95 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 66706432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).