ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate

C18H23N3O3 — CID 16987010

IUPACethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate
SMILESC=C(C)C(=O)NCCCc1nc2ccccc2n1CC(=O)OCC
InChIInChI=1S/C18H23N3O3/c1-4-24-17(22)12-21-15-9-6-5-8-14(15)20-16(21)10-7-11-19-18(23)13(2)3/h5-6,8-9H,2,4,7,10-12H2,1,3H3,(H,19,23)
InChIKeyCZWUHIDQJODXAJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.22
Rot. Bonds8

About ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate

ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate (PubChem CID 16987010) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate
PubChem CID16987010
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate
SMILESC=C(C)C(=O)NCCCc1nc2ccccc2n1CC(=O)OCC
InChIInChI=1S/C18H23N3O3/c1-4-24-17(22)12-21-15-9-6-5-8-14(15)20-16(21)10-7-11-19-18(23)13(2)3/h5-6,8-9H,2,4,7,10-12H2,1,3H3,(H,19,23)
InChIKeyCZWUHIDQJODXAJ-UHFFFAOYSA-N
XLogP2.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylprop-2-enamide
CID 16986858
2-methyl-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16987013
ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16992335
ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986212
N-[3-(1-hexylbenzimidazol-2-yl)propyl]-2-methylprop-2-enamide
CID 16986870
ethyl 2-[2-[3-[[2-(4-phenylphenyl)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16985981
ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986686
N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980366
N-[5-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide
CID 16992477
2-methyl-N-[5-(1-undecylbenzimidazol-2-yl)pentyl]prop-2-enamide
CID 16992362
N-[5-(1-decylbenzimidazol-2-yl)pentyl]-2-methylprop-2-enamide
CID 16992361
N-[3-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]propyl]acetamide
CID 16980523

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate (CID 16987010) is ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate is C=C(C)C(=O)NCCCc1nc2ccccc2n1CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate?
The InChIKey is CZWUHIDQJODXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-24-17(22)12-21-15-9-6-5-8-14(15)20-16(21)10-7-11-19-18(23)13(2)3/h5-6,8-9H,2,4,7,10-12H2,1,3H3,(H,19,23).
What are the key properties of ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate?
ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate has a molecular weight of 329.40 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16987010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).