2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one

C26H29N5O — CID 134536735

IUPAC2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one
SMILESCc1c(C2=C3N=C(N(C)C)N=C3c3ccccc3C2=O)ccc(N2CCN(C)CC2)c1C
InChIInChI=1S/C26H29N5O/c1-16-17(2)21(31-14-12-30(5)13-15-31)11-10-18(16)22-24-23(27-26(28-24)29(3)4)19-8-6-7-9-20(19)25(22)32/h6-11H,12-15H2,1-5H3
InChIKeyIPYSFZRMHBKPLC-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.38
Rot. Bonds2

About 2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one (PubChem CID 134536735) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one
PubChem CID134536735
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one
SMILESCc1c(C2=C3N=C(N(C)C)N=C3c3ccccc3C2=O)ccc(N2CCN(C)CC2)c1C
InChIInChI=1S/C26H29N5O/c1-16-17(2)21(31-14-12-30(5)13-15-31)11-10-18(16)22-24-23(27-26(28-24)29(3)4)19-8-6-7-9-20(19)25(22)32/h6-11H,12-15H2,1-5H3
InChIKeyIPYSFZRMHBKPLC-UHFFFAOYSA-N
XLogP3.38
TPSA51.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one (CID 134536735) is 2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one is Cc1c(C2=C3N=C(N(C)C)N=C3c3ccccc3C2=O)ccc(N2CCN(C)CC2)c1C.
What is the InChIKey of 2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one?
The InChIKey is IPYSFZRMHBKPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-16-17(2)21(31-14-12-30(5)13-15-31)11-10-18(16)22-24-23(27-26(28-24)29(3)4)19-8-6-7-9-20(19)25(22)32/h6-11H,12-15H2,1-5H3.
What are the key properties of 2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one has a molecular weight of 427.55 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 134536735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).