6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine

C17H29N — CID 71119973

IUPAC6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine
SMILESCC1=C(/C=C\C2C(C)CC2C)C(C)(C)CCCN1
InChIInChI=1S/C17H29N/c1-12-11-13(2)15(12)7-8-16-14(3)18-10-6-9-17(16,4)5/h7-8,12-13,15,18H,6,9-11H2,1-5H3/b8-7-
InChIKeyIWDCLGHHNXIFDQ-FPLPWBNLSA-N
MW247.43 g/mol
LogP4.52
Rot. Bonds2

About 6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine

6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine (PubChem CID 71119973) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine.

Molecular Properties

Compound Name6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine
PubChem CID71119973
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine
SMILESCC1=C(/C=C\C2C(C)CC2C)C(C)(C)CCCN1
InChIInChI=1S/C17H29N/c1-12-11-13(2)15(12)7-8-16-14(3)18-10-6-9-17(16,4)5/h7-8,12-13,15,18H,6,9-11H2,1-5H3/b8-7-
InChIKeyIWDCLGHHNXIFDQ-FPLPWBNLSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine?
The IUPAC name of 6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine (CID 71119973) is 6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine.
What is the SMILES notation for 6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine?
The canonical SMILES for 6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine is CC1=C(/C=C\C2C(C)CC2C)C(C)(C)CCCN1.
What is the InChIKey of 6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine?
The InChIKey is IWDCLGHHNXIFDQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H29N/c1-12-11-13(2)15(12)7-8-16-14(3)18-10-6-9-17(16,4)5/h7-8,12-13,15,18H,6,9-11H2,1-5H3/b8-7-.
What are the key properties of 6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine?
6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine has a molecular weight of 247.43 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-5,5,7-trimethyl-1,2,3,4-tetrahydroazepine is sourced from PubChem (CID 71119973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).