2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile

C17H19N5O — CID 168544630

IUPAC2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile
SMILESCCN1CCN(C(=O)c2ccccc2NC=C(C#N)C#N)CC1
InChIInChI=1S/C17H19N5O/c1-2-21-7-9-22(10-8-21)17(23)15-5-3-4-6-16(15)20-13-14(11-18)12-19/h3-6,13,20H,2,7-10H2,1H3
InChIKeyHABUYDCGZUOWNE-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.81
Rot. Bonds4

About 2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile

2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile (PubChem CID 168544630) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile
PubChem CID168544630
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile
SMILESCCN1CCN(C(=O)c2ccccc2NC=C(C#N)C#N)CC1
InChIInChI=1S/C17H19N5O/c1-2-21-7-9-22(10-8-21)17(23)15-5-3-4-6-16(15)20-13-14(11-18)12-19/h3-6,13,20H,2,7-10H2,1H3
InChIKeyHABUYDCGZUOWNE-UHFFFAOYSA-N
XLogP1.81
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(pyrrolidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 47121471
2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168542090
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 168639993
2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161
[2-(aminomethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 82546965
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679
(4-ethylpiperazin-1-yl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 104547346
[2-[4-(difluoromethoxy)anilino]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 134008336
[2-(propan-2-ylamino)phenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 63108138
tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate
CID 168543702
3-(4-ethylpiperazine-1-carbonyl)-1-methylpyridin-2-one
CID 110692777
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile (CID 168544630) is 2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile is CCN1CCN(C(=O)c2ccccc2NC=C(C#N)C#N)CC1.
What is the InChIKey of 2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile?
The InChIKey is HABUYDCGZUOWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-2-21-7-9-22(10-8-21)17(23)15-5-3-4-6-16(15)20-13-14(11-18)12-19/h3-6,13,20H,2,7-10H2,1H3.
What are the key properties of 2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile?
2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile has a molecular weight of 309.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).