4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide

C20H30Br2N4O3 — CID 139646973

IUPAC4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide
SMILESBr.Br.Cn1c(CCC2CCNCC2)nc2cc(C(=O)NCCCC(=O)O)ccc21
InChIInChI=1S/C20H28N4O3.2BrH/c1-24-17-6-5-15(20(27)22-10-2-3-19(25)26)13-16(17)23-18(24)7-4-14-8-11-21-12-9-14;;/h5-6,13-14,21H,2-4,7-12H2,1H3,(H,22,27)(H,25,26);2*1H
InChIKeyGFXMSLMTUAMJLX-UHFFFAOYSA-N
MW534.29 g/mol
LogP3.26
Rot. Bonds8

About 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide

4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide (PubChem CID 139646973) has the molecular formula C20H30Br2N4O3 and a molecular weight of 534.29 g/mol. Its IUPAC name is 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide.

Molecular Properties

Compound Name4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide
PubChem CID139646973
Molecular FormulaC20H30Br2N4O3
Molecular Weight534.29 g/mol
Exact Mass532.07
IUPAC Name4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide
SMILESBr.Br.Cn1c(CCC2CCNCC2)nc2cc(C(=O)NCCCC(=O)O)ccc21
InChIInChI=1S/C20H28N4O3.2BrH/c1-24-17-6-5-15(20(27)22-10-2-3-19(25)26)13-16(17)23-18(24)7-4-14-8-11-21-12-9-14;;/h5-6,13-14,21H,2-4,7-12H2,1H3,(H,22,27)(H,25,26);2*1H
InChIKeyGFXMSLMTUAMJLX-UHFFFAOYSA-N
XLogP3.26
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.29
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide with MolForge

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Related Compounds

3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid;trihydrobromide
CID 67845788
3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 67845789
3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 67845712
methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
CID 67845765
methyl 3-[[1-(3-morpholin-4-ylpropyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
CID 67845751
methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate
CID 67845831
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 84637794
methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate
CID 67845741
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrrolidine-3-carboxamide
CID 119889963
1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide;dihydrochloride
CID 119533539
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide?
The IUPAC name of 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide (CID 139646973) is 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide.
What is the SMILES notation for 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide?
The canonical SMILES for 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide is Br.Br.Cn1c(CCC2CCNCC2)nc2cc(C(=O)NCCCC(=O)O)ccc21.
What is the InChIKey of 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide?
The InChIKey is GFXMSLMTUAMJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.2BrH/c1-24-17-6-5-15(20(27)22-10-2-3-19(25)26)13-16(17)23-18(24)7-4-14-8-11-21-12-9-14;;/h5-6,13-14,21H,2-4,7-12H2,1H3,(H,22,27)(H,25,26);2*1H.
What are the key properties of 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide?
4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide has a molecular weight of 534.29 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide is sourced from PubChem (CID 139646973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).