ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate

C22H23N5O3 — CID 118041670

IUPACethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C
InChIInChI=1S/C22H23N5O3/c1-3-30-21(28)10-11-24-22(29)16-6-9-19-18(12-16)26-20(27(19)2)14-25-17-7-4-15(13-23)5-8-17/h4-9,12,25H,3,10-11,14H2,1-2H3,(H,24,29)
InChIKeyNQQBRQGWCMSCIK-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.74
Rot. Bonds8

About ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate

ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (PubChem CID 118041670) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
PubChem CID118041670
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Nameethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C
InChIInChI=1S/C22H23N5O3/c1-3-30-21(28)10-11-24-22(29)16-6-9-19-18(12-16)26-20(27(19)2)14-25-17-7-4-15(13-23)5-8-17/h4-9,12,25H,3,10-11,14H2,1-2H3,(H,24,29)
InChIKeyNQQBRQGWCMSCIK-UHFFFAOYSA-N
XLogP2.74
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate
CID 175397825
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 24999987
ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate
CID 172965260
4-[[1-methyl-5-(1-methylcyclopentanecarbonyl)benzimidazol-2-yl]methylamino]benzonitrile
CID 57478917
ethyl 3-(N-[2-[(4-cyanoanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-fluoroanilino)propanoate
CID 141331251
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate
CID 18412721
4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile
CID 11034153
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
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-[(2-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 123420300
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (CID 118041670) is ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C.
What is the InChIKey of ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is NQQBRQGWCMSCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-3-30-21(28)10-11-24-22(29)16-6-9-19-18(12-16)26-20(27(19)2)14-25-17-7-4-15(13-23)5-8-17/h4-9,12,25H,3,10-11,14H2,1-2H3,(H,24,29).
What are the key properties of ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 405.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 118041670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).