2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile

C21H21N5O — CID 168541647

IUPAC2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
SMILESCOc1ccc(N2CCN(c3ccc(NC=C(C#N)C#N)cc3)CC2)cc1
InChIInChI=1S/C21H21N5O/c1-27-21-8-6-20(7-9-21)26-12-10-25(11-13-26)19-4-2-18(3-5-19)24-16-17(14-22)15-23/h2-9,16,24H,10-13H2,1H3
InChIKeyDPXQFYZDBYNZCK-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.36
Rot. Bonds5

About 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile

2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile (PubChem CID 168541647) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
PubChem CID168541647
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
SMILESCOc1ccc(N2CCN(c3ccc(NC=C(C#N)C#N)cc3)CC2)cc1
InChIInChI=1S/C21H21N5O/c1-27-21-8-6-20(7-9-21)26-12-10-25(11-13-26)19-4-2-18(3-5-19)24-16-17(14-22)15-23/h2-9,16,24H,10-13H2,1H3
InChIKeyDPXQFYZDBYNZCK-UHFFFAOYSA-N
XLogP3.36
TPSA75.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544438
2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
CID 168544907
2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile
CID 168543439
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169337896
1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
CID 168544756
(Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108847489
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108840824
dimethyl 2-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]anilino]methylidene]propanedioate
CID 135126765
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile
CID 168542114
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 7693920

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile (CID 168541647) is 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile is COc1ccc(N2CCN(c3ccc(NC=C(C#N)C#N)cc3)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
The InChIKey is DPXQFYZDBYNZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-27-21-8-6-20(7-9-21)26-12-10-25(11-13-26)19-4-2-18(3-5-19)24-16-17(14-22)15-23/h2-9,16,24H,10-13H2,1H3.
What are the key properties of 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile?
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile has a molecular weight of 359.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168541647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).