4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide

C23H22N6O — CID 10135495

IUPAC4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide
SMILESCN(C)CCNC(=O)c1cccc2nc3ccc4c(NCC#N)cccc4c3nc12
InChIInChI=1S/C23H22N6O/c1-29(2)14-13-26-23(30)17-6-4-8-19-22(17)28-21-16-5-3-7-18(25-12-11-24)15(16)9-10-20(21)27-19/h3-10,25H,12-14H2,1-2H3,(H,26,30)
InChIKeyWVAIBSCPDIUYOG-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.16
Rot. Bonds6

About 4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide

4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide (PubChem CID 10135495) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide.

Molecular Properties

Compound Name4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide
PubChem CID10135495
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide
SMILESCN(C)CCNC(=O)c1cccc2nc3ccc4c(NCC#N)cccc4c3nc12
InChIInChI=1S/C23H22N6O/c1-29(2)14-13-26-23(30)17-6-4-8-19-22(17)28-21-16-5-3-7-18(25-12-11-24)15(16)9-10-20(21)27-19/h3-10,25H,12-14H2,1-2H3,(H,26,30)
InChIKeyWVAIBSCPDIUYOG-UHFFFAOYSA-N
XLogP3.16
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
The IUPAC name of 4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide (CID 10135495) is 4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide.
What is the SMILES notation for 4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
The canonical SMILES for 4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide is CN(C)CCNC(=O)c1cccc2nc3ccc4c(NCC#N)cccc4c3nc12.
What is the InChIKey of 4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
The InChIKey is WVAIBSCPDIUYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-29(2)14-13-26-23(30)17-6-4-8-19-22(17)28-21-16-5-3-7-18(25-12-11-24)15(16)9-10-20(21)27-19/h3-10,25H,12-14H2,1-2H3,(H,26,30).
What are the key properties of 4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide?
4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylamino)-N-[2-(dimethylamino)ethyl]benzo[a]phenazine-11-carboxamide is sourced from PubChem (CID 10135495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).