5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide

C13H18N2O — CID 170237531

IUPAC5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide
SMILESCC/C=C\C1=C(C(=O)NC)C=NCC=C1C
InChIInChI=1S/C13H18N2O/c1-4-5-6-11-10(2)7-8-15-9-12(11)13(16)14-3/h5-7,9H,4,8H2,1-3H3,(H,14,16)/b6-5-
InChIKeyOVAFAHMROOAVEN-WAYWQWQTSA-N
MW218.30 g/mol
LogP2.03
Rot. Bonds3

About 5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide

5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide (PubChem CID 170237531) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide.

Molecular Properties

Compound Name5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide
PubChem CID170237531
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide
SMILESCC/C=C\C1=C(C(=O)NC)C=NCC=C1C
InChIInChI=1S/C13H18N2O/c1-4-5-6-11-10(2)7-8-15-9-12(11)13(16)14-3/h5-7,9H,4,8H2,1-3H3,(H,14,16)/b6-5-
InChIKeyOVAFAHMROOAVEN-WAYWQWQTSA-N
XLogP2.03
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide?
The IUPAC name of 5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide (CID 170237531) is 5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide.
What is the SMILES notation for 5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide?
The canonical SMILES for 5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide is CC/C=C\C1=C(C(=O)NC)C=NCC=C1C.
What is the InChIKey of 5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide?
The InChIKey is OVAFAHMROOAVEN-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-5-6-11-10(2)7-8-15-9-12(11)13(16)14-3/h5-7,9H,4,8H2,1-3H3,(H,14,16)/b6-5-.
What are the key properties of 5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide?
5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide has a molecular weight of 218.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-but-1-enyl]-N,4-dimethyl-2H-azepine-6-carboxamide is sourced from PubChem (CID 170237531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).