butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride

C14H19ClN2O2 — CID 6603453

IUPACbutyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride
SMILESCCCCOC(=O)CCc1nc2ccccc2[nH]1.Cl
InChIInChI=1S/C14H18N2O2.ClH/c1-2-3-10-18-14(17)9-8-13-15-11-6-4-5-7-12(11)16-13;/h4-7H,2-3,8-10H2,1H3,(H,15,16);1H
InChIKeyOQTPDLQYQFMYPX-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.26
Rot. Bonds6

About butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride

butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride (PubChem CID 6603453) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namebutyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride
PubChem CID6603453
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namebutyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride
SMILESCCCCOC(=O)CCc1nc2ccccc2[nH]1.Cl
InChIInChI=1S/C14H18N2O2.ClH/c1-2-3-10-18-14(17)9-8-13-15-11-6-4-5-7-12(11)16-13;/h4-7H,2-3,8-10H2,1H3,(H,15,16);1H
InChIKeyOQTPDLQYQFMYPX-UHFFFAOYSA-N
XLogP3.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride?
The IUPAC name of butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride (CID 6603453) is butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride.
What is the SMILES notation for butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride?
The canonical SMILES for butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride is CCCCOC(=O)CCc1nc2ccccc2[nH]1.Cl.
What is the InChIKey of butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride?
The InChIKey is OQTPDLQYQFMYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.ClH/c1-2-3-10-18-14(17)9-8-13-15-11-6-4-5-7-12(11)16-13;/h4-7H,2-3,8-10H2,1H3,(H,15,16);1H.
What are the key properties of butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride?
butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride has a molecular weight of 282.77 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1H-benzimidazol-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 6603453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).