ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate

C29H28FN5O3 — CID 141331251

IUPACethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2CC)c1ccc(F)cc1
InChIInChI=1S/C29H28FN5O3/c1-3-34-26-14-7-21(17-25(26)33-27(34)19-32-23-10-5-20(18-31)6-11-23)29(37)35(16-15-28(36)38-4-2)24-12-8-22(30)9-13-24/h5-14,17,32H,3-4,15-16,19H2,1-2H3
InChIKeySJDUXVGWSIBZER-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.28
Rot. Bonds10

About ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate

ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate (PubChem CID 141331251) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate
PubChem CID141331251
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Nameethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2CC)c1ccc(F)cc1
InChIInChI=1S/C29H28FN5O3/c1-3-34-26-14-7-21(17-25(26)33-27(34)19-32-23-10-5-20(18-31)6-11-23)29(37)35(16-15-28(36)38-4-2)24-12-8-22(30)9-13-24/h5-14,17,32H,3-4,15-16,19H2,1-2H3
InChIKeySJDUXVGWSIBZER-UHFFFAOYSA-N
XLogP5.28
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 24999987
ethyl 3-(N-[2-[(4-cyanophenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412642
ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412672
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 118041670
ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412288
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate
CID 18412429
ethyl 3-[[2-[(2-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 123420300
ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 169437892
3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 134144920
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate?
The IUPAC name of ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate (CID 141331251) is ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate.
What is the SMILES notation for ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate?
The canonical SMILES for ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2CC)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate?
The InChIKey is SJDUXVGWSIBZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-3-34-26-14-7-21(17-25(26)33-27(34)19-32-23-10-5-20(18-31)6-11-23)29(37)35(16-15-28(36)38-4-2)24-12-8-22(30)9-13-24/h5-14,17,32H,3-4,15-16,19H2,1-2H3.
What are the key properties of ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate?
ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate has a molecular weight of 513.57 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate is sourced from PubChem (CID 141331251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).