3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide

C22H25Br2N3O2 — CID 67845728

IUPAC3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide
SMILESBr.Br.Cn1c(-c2ccc(C3CCNCC3)cc2)nc2cc(C=CC(=O)O)ccc21
InChIInChI=1S/C22H23N3O2.2BrH/c1-25-20-8-2-15(3-9-21(26)27)14-19(20)24-22(25)18-6-4-16(5-7-18)17-10-12-23-13-11-17;;/h2-9,14,17,23H,10-13H2,1H3,(H,26,27);2*1H
InChIKeyKVCYPAGRMMMGNM-UHFFFAOYSA-N
MW523.27 g/mol
LogP4.96
Rot. Bonds4

About 3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide

3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide (PubChem CID 67845728) has the molecular formula C22H25Br2N3O2 and a molecular weight of 523.27 g/mol. Its IUPAC name is 3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide.

Molecular Properties

Compound Name3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide
PubChem CID67845728
Molecular FormulaC22H25Br2N3O2
Molecular Weight523.27 g/mol
Exact Mass521.03
IUPAC Name3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide
SMILESBr.Br.Cn1c(-c2ccc(C3CCNCC3)cc2)nc2cc(C=CC(=O)O)ccc21
InChIInChI=1S/C22H23N3O2.2BrH/c1-25-20-8-2-15(3-9-21(26)27)14-19(20)24-22(25)18-6-4-16(5-7-18)17-10-12-23-13-11-17;;/h2-9,14,17,23H,10-13H2,1H3,(H,26,27);2*1H
InChIKeyKVCYPAGRMMMGNM-UHFFFAOYSA-N
XLogP4.96
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.27
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide?
The IUPAC name of 3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide (CID 67845728) is 3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide.
What is the SMILES notation for 3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide?
The canonical SMILES for 3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide is Br.Br.Cn1c(-c2ccc(C3CCNCC3)cc2)nc2cc(C=CC(=O)O)ccc21.
What is the InChIKey of 3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide?
The InChIKey is KVCYPAGRMMMGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.2BrH/c1-25-20-8-2-15(3-9-21(26)27)14-19(20)24-22(25)18-6-4-16(5-7-18)17-10-12-23-13-11-17;;/h2-9,14,17,23H,10-13H2,1H3,(H,26,27);2*1H.
What are the key properties of 3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide?
3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide has a molecular weight of 523.27 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide is sourced from PubChem (CID 67845728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).