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

C13H18N2O — CID 173111945

IUPAC1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide
SMILESCC1CN(C)CC(C(N)=O)c2ccccc21
InChIInChI=1S/C13H18N2O/c1-9-7-15(2)8-12(13(14)16)11-6-4-3-5-10(9)11/h3-6,9,12H,7-8H2,1-2H3,(H2,14,16)
InChIKeyJKRJRIFIVBZSAO-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.30
Rot. Bonds1

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

1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide (PubChem CID 173111945) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide
PubChem CID173111945
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide
SMILESCC1CN(C)CC(C(N)=O)c2ccccc21
InChIInChI=1S/C13H18N2O/c1-9-7-15(2)8-12(13(14)16)11-6-4-3-5-10(9)11/h3-6,9,12H,7-8H2,1-2H3,(H2,14,16)
InChIKeyJKRJRIFIVBZSAO-UHFFFAOYSA-N
XLogP1.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide?
The IUPAC name of 1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide (CID 173111945) is 1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide is CC1CN(C)CC(C(N)=O)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide?
The InChIKey is JKRJRIFIVBZSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-7-15(2)8-12(13(14)16)11-6-4-3-5-10(9)11/h3-6,9,12H,7-8H2,1-2H3,(H2,14,16).
What are the key properties of 1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide?
1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide has a molecular weight of 218.30 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,2,4,5-tetrahydro-3-benzazepine-5-carboxamide is sourced from PubChem (CID 173111945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).