N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate

C30H47F3N4O3 — CID 176698921

IUPACN-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate
SMILESCC.CC.CC.CC(=O)OC(F)(F)F.Cc1cc(C)c(C)c(C(=O)NC(CCCN)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C21H26N4O.C3H3F3O2.3C2H6/c1-13-11-14(2)15(3)16(12-13)21(26)25-19(9-6-10-22)20-23-17-7-4-5-8-18(17)24-20;1-2(7)8-3(4,5)6;3*1-2/h4-5,7-8,11-12,19H,6,9-10,22H2,1-3H3,(H,23,24)(H,25,26);1H3;3*1-2H3
InChIKeyFTKGYMCMMGMDPH-UHFFFAOYSA-N
MW568.73 g/mol
LogP7.85
Rot. Bonds6

About N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate

N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate (PubChem CID 176698921) has the molecular formula C30H47F3N4O3 and a molecular weight of 568.73 g/mol. Its IUPAC name is N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate.

Molecular Properties

Compound NameN-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate
PubChem CID176698921
Molecular FormulaC30H47F3N4O3
Molecular Weight568.73 g/mol
Exact Mass568.36
IUPAC NameN-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate
SMILESCC.CC.CC.CC(=O)OC(F)(F)F.Cc1cc(C)c(C)c(C(=O)NC(CCCN)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C21H26N4O.C3H3F3O2.3C2H6/c1-13-11-14(2)15(3)16(12-13)21(26)25-19(9-6-10-22)20-23-17-7-4-5-8-18(17)24-20;1-2(7)8-3(4,5)6;3*1-2/h4-5,7-8,11-12,19H,6,9-10,22H2,1-3H3,(H,23,24)(H,25,26);1H3;3*1-2H3
InChIKeyFTKGYMCMMGMDPH-UHFFFAOYSA-N
XLogP7.85
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-4-amino-1-(1H-benzimidazol-2-yl)butyl]benzamide
CID 166563053
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-methoxy-3,5-dimethylbenzamide;ethane
CID 176698845
N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-2-fluorobenzamide
CID 948873
N-[1-(1H-benzimidazol-2-yl)pentyl]acetamide
CID 4652021
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)pentyl]-2,6-dimethoxybenzamide
CID 4963983
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide
CID 41153080
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 42883730
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97137653
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97137654
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-fluoropyridine-3-carboxamide
CID 99624790

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate?
The IUPAC name of N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate (CID 176698921) is N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate.
What is the SMILES notation for N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate?
The canonical SMILES for N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate is CC.CC.CC.CC(=O)OC(F)(F)F.Cc1cc(C)c(C)c(C(=O)NC(CCCN)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate?
The InChIKey is FTKGYMCMMGMDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.C3H3F3O2.3C2H6/c1-13-11-14(2)15(3)16(12-13)21(26)25-19(9-6-10-22)20-23-17-7-4-5-8-18(17)24-20;1-2(7)8-3(4,5)6;3*1-2/h4-5,7-8,11-12,19H,6,9-10,22H2,1-3H3,(H,23,24)(H,25,26);1H3;3*1-2H3.
What are the key properties of N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate?
N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate has a molecular weight of 568.73 g/mol, XLogP of 7.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(1H-benzimidazol-2-yl)butyl]-2,3,5-trimethylbenzamide;ethane;trifluoromethyl acetate is sourced from PubChem (CID 176698921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).