ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C27H30N6O3 — CID 142858785

IUPACethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CN/C(C)=C/C=C(\C)C#N)n2C)c1ccccn1
InChIInChI=1S/C27H30N6O3/c1-5-36-26(34)13-15-33(24-8-6-7-14-29-24)27(35)21-11-12-23-22(16-21)31-25(32(23)4)18-30-20(3)10-9-19(2)17-28/h6-12,14,16,30H,5,13,15,18H2,1-4H3/b19-9+,20-10+
InChIKeySJUNXCPSZLXZQW-LQGKIZFRSA-N
MW486.58 g/mol
LogP4.03
Rot. Bonds10

About ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 142858785) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID142858785
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Nameethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CN/C(C)=C/C=C(\C)C#N)n2C)c1ccccn1
InChIInChI=1S/C27H30N6O3/c1-5-36-26(34)13-15-33(24-8-6-7-14-29-24)27(35)21-11-12-23-22(16-21)31-25(32(23)4)18-30-20(3)10-9-19(2)17-28/h6-12,14,16,30H,5,13,15,18H2,1-4H3/b19-9+,20-10+
InChIKeySJUNXCPSZLXZQW-LQGKIZFRSA-N
XLogP4.03
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[(2-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 123420300
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 24999987
ethyl 3-[[2-[(4-methanehydrazonoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 77174694
ethyl 3-[[2-[[4-(N'-acetylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 58510222
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
ethyl 3-[[2-[(4-methanimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 139572925
ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909549
ethyl 3-[[2-[[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10347703
ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909548
[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl pentanoate
CID 53361236
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
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-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 142858785) is ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CN/C(C)=C/C=C(\C)C#N)n2C)c1ccccn1.
What is the InChIKey of ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is SJUNXCPSZLXZQW-LQGKIZFRSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-5-36-26(34)13-15-33(24-8-6-7-14-29-24)27(35)21-11-12-23-22(16-21)31-25(32(23)4)18-30-20(3)10-9-19(2)17-28/h6-12,14,16,30H,5,13,15,18H2,1-4H3/b19-9+,20-10+.
What are the key properties of ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 486.58 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[[(2E,4E)-5-cyanohexa-2,4-dien-2-yl]amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 142858785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).