3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C34H36N6O+2 — CID 123927264

IUPAC3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc2c(c1)=[N+]=C[N+]=2C#Cc1cc(C#N)cc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(C)(C)C)c2)c1
InChIInChI=1S/C34H35N6O/c1-24-6-9-32-31(16-24)36-23-40(32)11-10-25-17-26(21-35)19-29(18-25)37-33(41)27-7-8-28(30(20-27)34(2,3)4)22-39-14-12-38(5)13-15-39/h6-9,16-20,23H,12-15,22H2,1-5H3/q+1/p+1
InChIKeyNOYLXZGQEHSWLM-UHFFFAOYSA-O
MW544.70 g/mol
LogP2.39
Rot. Bonds4

About 3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 123927264) has the molecular formula C34H36N6O+2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID123927264
Molecular FormulaC34H36N6O+2
Molecular Weight544.70 g/mol
Exact Mass544.29
IUPAC Name3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc2c(c1)=[N+]=C[N+]=2C#Cc1cc(C#N)cc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(C)(C)C)c2)c1
InChIInChI=1S/C34H35N6O/c1-24-6-9-32-31(16-24)36-23-40(32)11-10-25-17-26(21-35)19-29(18-25)37-33(41)27-7-8-28(30(20-27)34(2,3)4)22-39-14-12-38(5)13-15-39/h6-9,16-20,23H,12-15,22H2,1-5H3/q+1/p+1
InChIKeyNOYLXZGQEHSWLM-UHFFFAOYSA-O
XLogP2.39
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(6-acetyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-tert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-cyanobenzamide
CID 90306093
N-[4-[2-[5-(dimethylamino)benzimidazole-1,3-diium-1-yl]ethynyl]-5-sulfamoyl-2-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 140758234
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 90305997
5-[2-(1-amino-6-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 156556002
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 129061283

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of 3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 123927264) is 3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for 3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc2c(c1)=[N+]=C[N+]=2C#Cc1cc(C#N)cc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(C)(C)C)c2)c1.
What is the InChIKey of 3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is NOYLXZGQEHSWLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35N6O/c1-24-6-9-32-31(16-24)36-23-40(32)11-10-25-17-26(21-35)19-29(18-25)37-33(41)27-7-8-28(30(20-27)34(2,3)4)22-39-14-12-38(5)13-15-39/h6-9,16-20,23H,12-15,22H2,1-5H3/q+1/p+1.
What are the key properties of 3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 544.70 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[3-cyano-5-[2-(5-methylbenzimidazole-1,3-diium-1-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 123927264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).