3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide

C12H16N2O — CID 173183510

IUPAC3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide
SMILESCN1CCc2ccccc2C(C(N)=O)C1
InChIInChI=1S/C12H16N2O/c1-14-7-6-9-4-2-3-5-10(9)11(8-14)12(13)15/h2-5,11H,6-8H2,1H3,(H2,13,15)
InChIKeyCQIVIBWKWIYYJA-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.74
Rot. Bonds1

About 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide

3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide (PubChem CID 173183510) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide.

Molecular Properties

Compound Name3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide
PubChem CID173183510
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide
SMILESCN1CCc2ccccc2C(C(N)=O)C1
InChIInChI=1S/C12H16N2O/c1-14-7-6-9-4-2-3-5-10(9)11(8-14)12(13)15/h2-5,11H,6-8H2,1H3,(H2,13,15)
InChIKeyCQIVIBWKWIYYJA-UHFFFAOYSA-N
XLogP0.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide?
The IUPAC name of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide (CID 173183510) is 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide.
What is the SMILES notation for 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide?
The canonical SMILES for 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide is CN1CCc2ccccc2C(C(N)=O)C1.
What is the InChIKey of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide?
The InChIKey is CQIVIBWKWIYYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-14-7-6-9-4-2-3-5-10(9)11(8-14)12(13)15/h2-5,11H,6-8H2,1H3,(H2,13,15).
What are the key properties of 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide?
3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide has a molecular weight of 204.27 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide is sourced from PubChem (CID 173183510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).