propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate

C17H23N3O3 — CID 16980658

IUPACpropan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate
SMILESCC(=O)NCCCc1nc2ccccc2n1CC(=O)OC(C)C
InChIInChI=1S/C17H23N3O3/c1-12(2)23-17(22)11-20-15-8-5-4-7-14(15)19-16(20)9-6-10-18-13(3)21/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,18,21)
InChIKeyFWSZOYBLYYFGDT-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.06
Rot. Bonds7

About propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate

propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate (PubChem CID 16980658) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate
PubChem CID16980658
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namepropan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate
SMILESCC(=O)NCCCc1nc2ccccc2n1CC(=O)OC(C)C
InChIInChI=1S/C17H23N3O3/c1-12(2)23-17(22)11-20-15-8-5-4-7-14(15)19-16(20)9-6-10-18-13(3)21/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,18,21)
InChIKeyFWSZOYBLYYFGDT-UHFFFAOYSA-N
XLogP2.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[2-(2-acetamidoethyl)benzimidazol-1-yl]acetate
CID 16974242
propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16988772
propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate
CID 16982493
propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16988124
propan-2-yl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
CID 16995553
propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate
CID 16981598
N-[3-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]propyl]acetamide
CID 16980523
propan-2-yl 2-[2-(2-aminoethyl)benzimidazol-1-yl]acetate
CID 63637880
propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 16995330
2-[2-(3-acetamidopropyl)benzimidazol-1-yl]-N-tert-butylacetamide
CID 17030947
propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16977270
2-[2-(3-acetamidopropyl)benzimidazol-1-yl]-N-benzylacetamide
CID 17030984

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate (CID 16980658) is propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate is CC(=O)NCCCc1nc2ccccc2n1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate?
The InChIKey is FWSZOYBLYYFGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(2)23-17(22)11-20-15-8-5-4-7-14(15)19-16(20)9-6-10-18-13(3)21/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,18,21).
What are the key properties of propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate?
propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate has a molecular weight of 317.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 16980658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).