2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate

C29H41N3O4 — CID 131968990

About 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate

2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 131968990) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate
• PubChem CID: 131968990
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate
• SMILES: CCCN(CCCO)C(=O)C1=CC2=CC=C(c3ccc(CC(=O)OCC(C)C)cc3)CC2NC(N)C1
• InChI: InChI=1S/C29H41N3O4/c1-4-12-32(13-5-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-21(7-9-22)15-28(34)36-19-20(2)3/h6-11,16,20,26-27,31,33H,4-5,12-15,17-19,30H2,1-3H3
• InChIKey: RYKWEXUGUKQDLQ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate?

The IUPAC name of 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate (CID 131968990) is 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate.

What is the SMILES notation for 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate?

The canonical SMILES for 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCO)C(=O)C1=CC2=CC=C(c3ccc(CC(=O)OCC(C)C)cc3)CC2NC(N)C1.

What is the InChIKey of 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate?

The InChIKey is RYKWEXUGUKQDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-4-12-32(13-5-14-33)29(35)25-16-24-11-10-23(17-26(24)31-27(30)18-25)22-8-6-21(7-9-22)15-28(34)36-19-20(2)3/h6-11,16,20,26-27,31,33H,4-5,12-15,17-19,30H2,1-3H3.

What are the key properties of 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate?

2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 495.66 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-2,3,9,9a-tetrahydro-1H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 131968990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).