2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile

C28H36N6O2 — CID 68944197

IUPAC2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile
SMILESCOc1ccc(N2CCN(C)CC2)cc1C(C#N)C(C#N)c1cc(N2CCN(C)CC2)ccc1OC
InChIInChI=1S/C28H36N6O2/c1-31-9-13-33(14-10-31)21-5-7-27(35-3)23(17-21)25(19-29)26(20-30)24-18-22(6-8-28(24)36-4)34-15-11-32(2)12-16-34/h5-8,17-18,25-26H,9-16H2,1-4H3
InChIKeyNNOMXTNCLYSLDY-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.12
Rot. Bonds7

About 2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile

2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile (PubChem CID 68944197) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile.

Molecular Properties

Compound Name2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile
PubChem CID68944197
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile
SMILESCOc1ccc(N2CCN(C)CC2)cc1C(C#N)C(C#N)c1cc(N2CCN(C)CC2)ccc1OC
InChIInChI=1S/C28H36N6O2/c1-31-9-13-33(14-10-31)21-5-7-27(35-3)23(17-21)25(19-29)26(20-30)24-18-22(6-8-28(24)36-4)34-15-11-32(2)12-16-34/h5-8,17-18,25-26H,9-16H2,1-4H3
InChIKeyNNOMXTNCLYSLDY-UHFFFAOYSA-N
XLogP3.12
TPSA79.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile?
The IUPAC name of 2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile (CID 68944197) is 2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile.
What is the SMILES notation for 2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile?
The canonical SMILES for 2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile is COc1ccc(N2CCN(C)CC2)cc1C(C#N)C(C#N)c1cc(N2CCN(C)CC2)ccc1OC.
What is the InChIKey of 2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile?
The InChIKey is NNOMXTNCLYSLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-31-9-13-33(14-10-31)21-5-7-27(35-3)23(17-21)25(19-29)26(20-30)24-18-22(6-8-28(24)36-4)34-15-11-32(2)12-16-34/h5-8,17-18,25-26H,9-16H2,1-4H3.
What are the key properties of 2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile?
2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile has a molecular weight of 488.64 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]butanedinitrile is sourced from PubChem (CID 68944197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).