2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile

C19H19N5 — CID 15467372

IUPAC2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H19N5/c20-13-16(14-21)12-19-17(6-7-22-19)15-23-8-10-24(11-9-23)18-4-2-1-3-5-18/h1-7,12,22H,8-11,15H2
InChIKeyJXPFVJLJUKGXQP-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.77
Rot. Bonds4

About 2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile

2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile (PubChem CID 15467372) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile
PubChem CID15467372
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H19N5/c20-13-16(14-21)12-19-17(6-7-22-19)15-23-8-10-24(11-9-23)18-4-2-1-3-5-18/h1-7,12,22H,8-11,15H2
InChIKeyJXPFVJLJUKGXQP-UHFFFAOYSA-N
XLogP2.77
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Skatylpiperidine
CID 21454
2-Phenylpyrrole
CID 72898
N-(2-benzyl),N-(1-methylpyrrol-2-ylmethyl)amine
CID 2222065
N-(pyridin-3-ylmethyl)aniline
CID 1082702
3-((4-benzylpiperazino)methyl)-1H-indole
CID 563075
1-phenyl-1H,2H,3H,4H-pyrrolo(1,2-a)pyrazine
CID 2770910
Nornicotyrine
CID 68125
3-[(4-Phenylpiperazino)methyl]-1h-indole
CID 233952
1H-Pyrrole-2-methanamine, N-(phenylmethyl)-
CID 413448
N-methyl,N-(benzyl),N-(pyrrol-2-ylmethyl)amine
CID 11805737
1-(1-Phenyl-2-(pyridin-2-yl)ethyl)piperazine
CID 44414862
Amd-8664
CID 483559

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile (CID 15467372) is 2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1[nH]ccc1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile?
The InChIKey is JXPFVJLJUKGXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c20-13-16(14-21)12-19-17(6-7-22-19)15-23-8-10-24(11-9-23)18-4-2-1-3-5-18/h1-7,12,22H,8-11,15H2.
What are the key properties of 2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile?
2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile has a molecular weight of 317.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 15467372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).