ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile

C16H28N2O — CID 167457728

IUPACethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile
SMILESC=C(C#N)C(=O)N1CCCC(C)(C(C)C)CC1.CC
InChIInChI=1S/C14H22N2O.C2H6/c1-11(2)14(4)6-5-8-16(9-7-14)13(17)12(3)10-15;1-2/h11H,3,5-9H2,1-2,4H3;1-2H3
InChIKeyWCGMLHXHZPKMPO-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.77
Rot. Bonds2

About ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile

ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile (PubChem CID 167457728) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Nameethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile
PubChem CID167457728
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Nameethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile
SMILESC=C(C#N)C(=O)N1CCCC(C)(C(C)C)CC1.CC
InChIInChI=1S/C14H22N2O.C2H6/c1-11(2)14(4)6-5-8-16(9-7-14)13(17)12(3)10-15;1-2/h11H,3,5-9H2,1-2,4H3;1-2H3
InChIKeyWCGMLHXHZPKMPO-UHFFFAOYSA-N
XLogP3.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methyl-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 58394951
1,4-dimethyl-4-propan-2-ylazepane
CID 91322463
2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 118444436
(2R)-2-hydroxy-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 118444442
1,4-dimethyl-4-propan-2-ylpiperidine;ethane
CID 142456453
1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one
CID 107408928
1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 107405797
(2R)-2-hydroxy-3-methyl-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
CID 118444443
1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one
CID 107406135
(3-fluoroazetidin-3-yl)-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 118444517
tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 130516891
1-(3,3-difluoropiperidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 116991513

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile?
The IUPAC name of ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile (CID 167457728) is ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile is C=C(C#N)C(=O)N1CCCC(C)(C(C)C)CC1.CC.
What is the InChIKey of ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile?
The InChIKey is WCGMLHXHZPKMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O.C2H6/c1-11(2)14(4)6-5-8-16(9-7-14)13(17)12(3)10-15;1-2/h11H,3,5-9H2,1-2,4H3;1-2H3.
What are the key properties of ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile?
ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile has a molecular weight of 264.41 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methyl-4-propan-2-ylazepane-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 167457728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).