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

C22H31N3O3 — CID 16981598

IUPACpropan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-16(2)28-21(26)15-25-19-12-7-6-11-18(19)24-20(25)13-8-14-23-22(27)17-9-4-3-5-10-17/h6-7,11-12,16-17H,3-5,8-10,13-15H2,1-2H3,(H,23,27)
InChIKeyGBQIEGYGGIZQRL-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.62
Rot. Bonds8

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

propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate (PubChem CID 16981598) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate
PubChem CID16981598
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Namepropan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-16(2)28-21(26)15-25-19-12-7-6-11-18(19)24-20(25)13-8-14-23-22(27)17-9-4-3-5-10-17/h6-7,11-12,16-17H,3-5,8-10,13-15H2,1-2H3,(H,23,27)
InChIKeyGBQIEGYGGIZQRL-UHFFFAOYSA-N
XLogP3.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.62
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-(cyclohexanecarbonylamino)ethyl]benzimidazol-1-yl]acetate
CID 16975126
methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate
CID 16989094
methyl 2-[2-[2-(cyclohexanecarbonylamino)ethyl]benzimidazol-1-yl]acetate
CID 16975124
propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate
CID 16980658
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 16981590
N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]cyclohexanecarboxamide
CID 16981538
N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 16981601
N-[3-(1-hexylbenzimidazol-2-yl)propyl]cyclohexanecarboxamide
CID 18888908
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981751
N-[5-(1-ethylbenzimidazol-2-yl)pentyl]cyclohexanecarboxamide
CID 16988943
propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16988772
N-[5-[1-(3-methylbutyl)benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
CID 16988953

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate (CID 16981598) is propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate is CC(C)OC(=O)Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21.
What is the InChIKey of propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate?
The InChIKey is GBQIEGYGGIZQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-16(2)28-21(26)15-25-19-12-7-6-11-18(19)24-20(25)13-8-14-23-22(27)17-9-4-3-5-10-17/h6-7,11-12,16-17H,3-5,8-10,13-15H2,1-2H3,(H,23,27).
What are the key properties of propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate?
propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate has a molecular weight of 385.51 g/mol, XLogP of 3.62, 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-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16981598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).