2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile

C18H24N2O — CID 104689801

IUPAC2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile
SMILESCCC1CCCCCN1C(=O)C(C#N)Cc1ccccc1
InChIInChI=1S/C18H24N2O/c1-2-17-11-7-4-8-12-20(17)18(21)16(14-19)13-15-9-5-3-6-10-15/h3,5-6,9-10,16-17H,2,4,7-8,11-13H2,1H3
InChIKeyLFVRJZGZSBPSOB-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.55
Rot. Bonds4

About 2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile

2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile (PubChem CID 104689801) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile
PubChem CID104689801
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile
SMILESCCC1CCCCCN1C(=O)C(C#N)Cc1ccccc1
InChIInChI=1S/C18H24N2O/c1-2-17-11-7-4-8-12-20(17)18(21)16(14-19)13-15-9-5-3-6-10-15/h3,5-6,9-10,16-17H,2,4,7-8,11-13H2,1H3
InChIKeyLFVRJZGZSBPSOB-UHFFFAOYSA-N
XLogP3.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-ethylazepane-1-carbonyl)pentanenitrile
CID 104689799
(2S)-2-amino-3-phenyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83053177
2-[(2S)-2-benzylpyrrolidin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 124838955
2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile
CID 63217774
2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 103533299
benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate
CID 138554546
N-benzyl-2-(2-ethylpiperidin-1-yl)-2-oxo-N-propan-2-ylacetamide
CID 108503471
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
(2-ethylazepan-1-yl)-(2-hydroxyphenyl)methanone
CID 112692526
[(2R)-2-ethylpiperidin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 124714524
methyl 2-benzylazepane-1-carboxylate
CID 102314657
1-(2-ethylazepan-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 112695780

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile?
The IUPAC name of 2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile (CID 104689801) is 2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile is CCC1CCCCCN1C(=O)C(C#N)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile?
The InChIKey is LFVRJZGZSBPSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-2-17-11-7-4-8-12-20(17)18(21)16(14-19)13-15-9-5-3-6-10-15/h3,5-6,9-10,16-17H,2,4,7-8,11-13H2,1H3.
What are the key properties of 2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile?
2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile has a molecular weight of 284.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 104689801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).