5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C18H26N2O — CID 82249935

IUPAC5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCc1ccc2c(c1C)OCCCC2(C#N)CCCN(C)C
InChIInChI=1S/C18H26N2O/c1-14-7-8-16-17(15(14)2)21-12-6-10-18(16,13-19)9-5-11-20(3)4/h7-8H,5-6,9-12H2,1-4H3
InChIKeyXWXSKNWDFIYAPW-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.58
Rot. Bonds4

About 5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82249935) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82249935
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCc1ccc2c(c1C)OCCCC2(C#N)CCCN(C)C
InChIInChI=1S/C18H26N2O/c1-14-7-8-16-17(15(14)2)21-12-6-10-18(16,13-19)9-5-11-20(3)4/h7-8H,5-6,9-12H2,1-4H3
InChIKeyXWXSKNWDFIYAPW-UHFFFAOYSA-N
XLogP3.58
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82249935) is 5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is Cc1ccc2c(c1C)OCCCC2(C#N)CCCN(C)C.
What is the InChIKey of 5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is XWXSKNWDFIYAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14-7-8-16-17(15(14)2)21-12-6-10-18(16,13-19)9-5-11-20(3)4/h7-8H,5-6,9-12H2,1-4H3.
What are the key properties of 5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 286.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl]-8,9-dimethyl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82249935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).