3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide

C19H30Br3N5O3 — CID 67845788

IUPAC3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide
SMILESBr.Br.Br.CN(Cc1nc2cc(C(=O)NCCC(=O)O)ccc2n1C)C1CCNCC1
InChIInChI=1S/C19H27N5O3.3BrH/c1-23(14-5-8-20-9-6-14)12-17-22-15-11-13(3-4-16(15)24(17)2)19(27)21-10-7-18(25)26;;;/h3-4,11,14,20H,5-10,12H2,1-2H3,(H,21,27)(H,25,26);3*1H
InChIKeyBUGYMMGMWZRVGY-UHFFFAOYSA-N
MW616.19 g/mol
LogP2.70
Rot. Bonds7

About 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide

3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide (PubChem CID 67845788) has the molecular formula C19H30Br3N5O3 and a molecular weight of 616.19 g/mol. Its IUPAC name is 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide.

Molecular Properties

Compound Name3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide
PubChem CID67845788
Molecular FormulaC19H30Br3N5O3
Molecular Weight616.19 g/mol
Exact Mass612.99
IUPAC Name3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide
SMILESBr.Br.Br.CN(Cc1nc2cc(C(=O)NCCC(=O)O)ccc2n1C)C1CCNCC1
InChIInChI=1S/C19H27N5O3.3BrH/c1-23(14-5-8-20-9-6-14)12-17-22-15-11-13(3-4-16(15)24(17)2)19(27)21-10-7-18(25)26;;;/h3-4,11,14,20H,5-10,12H2,1-2H3,(H,21,27)(H,25,26);3*1H
InChIKeyBUGYMMGMWZRVGY-UHFFFAOYSA-N
XLogP2.70
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.19
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide 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

3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 67845789
4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide
CID 139646973
methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate
CID 67845741
3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 67845712
3-[[2-[4-(1-aminocyclopropyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921131
methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
CID 67845765
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 84637794
3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid
CID 119912291
3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 126515254
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
methyl 3-[[1-(3-morpholin-4-ylpropyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
CID 67845751
1-methyl-2-[[methyl(oxolan-2-ylmethylcarbamoyl)amino]methyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104341

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide?
The IUPAC name of 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide (CID 67845788) is 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide.
What is the SMILES notation for 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide?
The canonical SMILES for 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide is Br.Br.Br.CN(Cc1nc2cc(C(=O)NCCC(=O)O)ccc2n1C)C1CCNCC1.
What is the InChIKey of 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide?
The InChIKey is BUGYMMGMWZRVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3.3BrH/c1-23(14-5-8-20-9-6-14)12-17-22-15-11-13(3-4-16(15)24(17)2)19(27)21-10-7-18(25)26;;;/h3-4,11,14,20H,5-10,12H2,1-2H3,(H,21,27)(H,25,26);3*1H.
What are the key properties of 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide?
3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide has a molecular weight of 616.19 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide is sourced from PubChem (CID 67845788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).