N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide

C22H29N5O — CID 53302446

About N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide

N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide (PubChem CID 53302446) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide
• PubChem CID: 53302446
• Molecular Formula: C22H29N5O
• Molecular Weight: 379.51 g/mol
• Exact Mass: 379.24
• IUPAC Name: N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide
• SMILES: CN(C)c1cnc(C(=O)NCc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
• InChI: InChI=1S/C22H29N5O/c1-26(2)21-15-23-20(14-24-21)22(28)25-13-16-6-7-17-8-10-27(19-4-3-5-19)11-9-18(17)12-16/h6-7,12,14-15,19H,3-5,8-11,13H2,1-2H3,(H,25,28)
• InChIKey: SEYDVRWJKGJIEC-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.51
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide?

The IUPAC name of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide (CID 53302446) is N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide.

What is the SMILES notation for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide?

The canonical SMILES for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide is CN(C)c1cnc(C(=O)NCc2ccc3c(c2)CCN(C2CCC2)CC3)cn1.

What is the InChIKey of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide?

The InChIKey is SEYDVRWJKGJIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-26(2)21-15-23-20(14-24-21)22(28)25-13-16-6-7-17-8-10-27(19-4-3-5-19)11-9-18(17)12-16/h6-7,12,14-15,19H,3-5,8-11,13H2,1-2H3,(H,25,28).

What are the key properties of N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide?

N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-5-(dimethylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 53302446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).