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

C20H29N3O3 — CID 16988124

IUPACpropan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate
SMILESCCC(=O)NCCCCCc1nc2ccccc2n1CC(=O)OC(C)C
InChIInChI=1S/C20H29N3O3/c1-4-19(24)21-13-9-5-6-12-18-22-16-10-7-8-11-17(16)23(18)14-20(25)26-15(2)3/h7-8,10-11,15H,4-6,9,12-14H2,1-3H3,(H,21,24)
InChIKeyNEAFAJLAKDMCFT-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.23
Rot. Bonds10

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

propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate (PubChem CID 16988124) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate
PubChem CID16988124
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namepropan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate
SMILESCCC(=O)NCCCCCc1nc2ccccc2n1CC(=O)OC(C)C
InChIInChI=1S/C20H29N3O3/c1-4-19(24)21-13-9-5-6-12-18-22-16-10-7-8-11-17(16)23(18)14-20(25)26-15(2)3/h7-8,10-11,15H,4-6,9,12-14H2,1-3H3,(H,21,24)
InChIKeyNEAFAJLAKDMCFT-UHFFFAOYSA-N
XLogP3.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.23
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-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16988772
propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate
CID 16980658
N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]propanamide
CID 16988106
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
N-[5-(1-pentylbenzimidazol-2-yl)pentyl]propanamide
CID 16987982
propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate
CID 16982493
propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate
CID 16981598
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
N-[5-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide
CID 16988071
N-[5-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide
CID 16988030

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate (CID 16988124) is propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate is CCC(=O)NCCCCCc1nc2ccccc2n1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate?
The InChIKey is NEAFAJLAKDMCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-4-19(24)21-13-9-5-6-12-18-22-16-10-7-8-11-17(16)23(18)14-20(25)26-15(2)3/h7-8,10-11,15H,4-6,9,12-14H2,1-3H3,(H,21,24).
What are the key properties of propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate?
propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate has a molecular weight of 359.47 g/mol, XLogP of 3.23, 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-(propanoylamino)pentyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16988124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).