2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide

C26H26N2O2 — CID 67671274

IUPAC2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CC(C)CCc3ccccc32)cc1
InChIInChI=1S/C26H26N2O2/c1-18-11-12-20-8-4-6-10-24(20)28(17-18)26(30)21-13-15-22(16-14-21)27-25(29)23-9-5-3-7-19(23)2/h3-10,13-16,18H,11-12,17H2,1-2H3,(H,27,29)
InChIKeyQEJPGRBZNJJBTN-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.48
Rot. Bonds3

About 2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide

2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide (PubChem CID 67671274) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
PubChem CID67671274
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CC(C)CCc3ccccc32)cc1
InChIInChI=1S/C26H26N2O2/c1-18-11-12-20-8-4-6-10-24(20)28(17-18)26(30)21-13-15-22(16-14-21)27-25(29)23-9-5-3-7-19(23)2/h3-10,13-16,18H,11-12,17H2,1-2H3,(H,27,29)
InChIKeyQEJPGRBZNJJBTN-UHFFFAOYSA-N
XLogP5.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide (CID 67671274) is 2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CC(C)CCc3ccccc32)cc1.
What is the InChIKey of 2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The InChIKey is QEJPGRBZNJJBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-18-11-12-20-8-4-6-10-24(20)28(17-18)26(30)21-13-15-22(16-14-21)27-25(29)23-9-5-3-7-19(23)2/h3-10,13-16,18H,11-12,17H2,1-2H3,(H,27,29).
What are the key properties of 2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(3-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 67671274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).