2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile

C25H33N5 — CID 145475600

IUPAC2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC=C(C(C)N(C)c1ccc(CCCC)cc1)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C25H33N5/c1-5-6-8-22-10-12-24(13-11-22)28(4)20(2)21(3)29-15-17-30(18-16-29)25-23(19-26)9-7-14-27-25/h7,9-14,20H,3,5-6,8,15-18H2,1-2,4H3
InChIKeyCUVCKNICQYRJSP-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.46
Rot. Bonds8

About 2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 145475600) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID145475600
Molecular FormulaC25H33N5
Molecular Weight403.57 g/mol
Exact Mass403.27
IUPAC Name2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC=C(C(C)N(C)c1ccc(CCCC)cc1)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C25H33N5/c1-5-6-8-22-10-12-24(13-11-22)28(4)20(2)21(3)29-15-17-30(18-16-29)25-23(19-26)9-7-14-27-25/h7,9-14,20H,3,5-6,8,15-18H2,1-2,4H3
InChIKeyCUVCKNICQYRJSP-UHFFFAOYSA-N
XLogP4.46
TPSA46.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 145475600) is 2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile is C=C(C(C)N(C)c1ccc(CCCC)cc1)N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of 2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CUVCKNICQYRJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5/c1-5-6-8-22-10-12-24(13-11-22)28(4)20(2)21(3)29-15-17-30(18-16-29)25-23(19-26)9-7-14-27-25/h7,9-14,20H,3,5-6,8,15-18H2,1-2,4H3.
What are the key properties of 2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 403.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-butyl-N-methylanilino)but-1-en-2-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 145475600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).