propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate

C21H31N3O3 — CID 16988772

IUPACpropan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1c(CCCCCNC(=O)C(C)C)nc2ccccc21
InChIInChI=1S/C21H31N3O3/c1-15(2)21(26)22-13-9-5-6-12-19-23-17-10-7-8-11-18(17)24(19)14-20(25)27-16(3)4/h7-8,10-11,15-16H,5-6,9,12-14H2,1-4H3,(H,22,26)
InChIKeyNJVBIIYRJQCVBE-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.47
Rot. Bonds10

About propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate

propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate (PubChem CID 16988772) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate
PubChem CID16988772
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Namepropan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1c(CCCCCNC(=O)C(C)C)nc2ccccc21
InChIInChI=1S/C21H31N3O3/c1-15(2)21(26)22-13-9-5-6-12-19-23-17-10-7-8-11-18(17)24(19)14-20(25)27-16(3)4/h7-8,10-11,15-16H,5-6,9,12-14H2,1-4H3,(H,22,26)
InChIKeyNJVBIIYRJQCVBE-UHFFFAOYSA-N
XLogP3.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.47
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-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16988124
propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate
CID 16980658
propan-2-yl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
CID 16995553
propan-2-yl 2-[2-(2-acetamidoethyl)benzimidazol-1-yl]acetate
CID 16974242
methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate
CID 16974953
propan-2-yl 2-[2-(2-aminoethyl)benzimidazol-1-yl]acetate
CID 63637880
propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate
CID 16982493
N-[5-(1-hexadecylbenzimidazol-2-yl)pentyl]-2-methylpropanamide
CID 16988638
N-[5-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
CID 16988661
propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate
CID 16981598
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 4754827
N-[3-(1-heptylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 18811164

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate (CID 16988772) is propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate is CC(C)OC(=O)Cn1c(CCCCCNC(=O)C(C)C)nc2ccccc21.
What is the InChIKey of propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate?
The InChIKey is NJVBIIYRJQCVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15(2)21(26)22-13-9-5-6-12-19-23-17-10-7-8-11-18(17)24(19)14-20(25)27-16(3)4/h7-8,10-11,15-16H,5-6,9,12-14H2,1-4H3,(H,22,26).
What are the key properties of propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate?
propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate has a molecular weight of 373.50 g/mol, XLogP of 3.47, 10 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-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16988772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).