propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate

C23H27N3O3 — CID 16982493

IUPACpropan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate
SMILESCc1ccccc1C(=O)NCCCc1nc2ccccc2n1CC(=O)OC(C)C
InChIInChI=1S/C23H27N3O3/c1-16(2)29-22(27)15-26-20-12-7-6-11-19(20)25-21(26)13-8-14-24-23(28)18-10-5-4-9-17(18)3/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,24,28)
InChIKeyMIOLNBGDTGYSPK-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.66
Rot. Bonds8

About propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate

propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate (PubChem CID 16982493) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate
PubChem CID16982493
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Namepropan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate
SMILESCc1ccccc1C(=O)NCCCc1nc2ccccc2n1CC(=O)OC(C)C
InChIInChI=1S/C23H27N3O3/c1-16(2)29-22(27)15-26-20-12-7-6-11-19(20)25-21(26)13-8-14-24-23(28)18-10-5-4-9-17(18)3/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,24,28)
InChIKeyMIOLNBGDTGYSPK-UHFFFAOYSA-N
XLogP3.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.66
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-(3-acetamidopropyl)benzimidazol-1-yl]acetate
CID 16980658
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylbenzamide
CID 16982340
N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982475
ethyl 2-[2-[2-[(2-methylbenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16976016
propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16988772
N-[3-[1-[2-(diethylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982471
2-methyl-N-[3-[1-[2-(2-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031446
propan-2-yl 2-[2-(2-acetamidoethyl)benzimidazol-1-yl]acetate
CID 16974242
propan-2-yl 2-[2-[5-(propanoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16988124
N-[3-[1-[2-(3-ethoxypropylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 17031444
propan-2-yl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
CID 16995553
propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16977270

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate (CID 16982493) is propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate is Cc1ccccc1C(=O)NCCCc1nc2ccccc2n1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate?
The InChIKey is MIOLNBGDTGYSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16(2)29-22(27)15-26-20-12-7-6-11-19(20)25-21(26)13-8-14-24-23(28)18-10-5-4-9-17(18)3/h4-7,9-12,16H,8,13-15H2,1-3H3,(H,24,28).
What are the key properties of propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate?
propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate has a molecular weight of 393.49 g/mol, XLogP of 3.66, 8 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-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16982493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).