ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate

C23H22N4O3 — CID 139444684

IUPACethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate
SMILESCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(/C=C/C(=O)OCC)ccc21
InChIInChI=1S/C23H22N4O3/c1-3-12-27-20-10-8-16(9-11-21(28)30-4-2)14-19(20)25-23(27)26-22(29)18-7-5-6-17(13-18)15-24/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,26,29)/b11-9+
InChIKeyABODTGYHFUIJJX-PKNBQFBNSA-N
MW402.45 g/mol
LogP4.15
Rot. Bonds7

About ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate

ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate (PubChem CID 139444684) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate
PubChem CID139444684
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Nameethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate
SMILESCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(/C=C/C(=O)OCC)ccc21
InChIInChI=1S/C23H22N4O3/c1-3-12-27-20-10-8-16(9-11-21(28)30-4-2)14-19(20)25-23(27)26-22(29)18-7-5-6-17(13-18)15-24/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,26,29)/b11-9+
InChIKeyABODTGYHFUIJJX-PKNBQFBNSA-N
XLogP4.15
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate
CID 158442843
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
3-cyano-N-(1-methylbenzimidazol-2-yl)benzamide
CID 35280472
3-N-[5-(hydroxymethyl)-1-propylbenzimidazol-2-yl]benzene-1,3-dicarboxamide
CID 164600980
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide
CID 67045265
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861
3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide
CID 58742518
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
5-cyano-N-(1-propylbenzimidazol-2-yl)pyridine-2-carboxamide
CID 167887433
N-(5-amino-1-propylbenzimidazol-2-yl)-3-(benzenesulfonamido)benzamide
CID 68789371

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate (CID 139444684) is ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate is CCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(/C=C/C(=O)OCC)ccc21.
What is the InChIKey of ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate?
The InChIKey is ABODTGYHFUIJJX-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-12-27-20-10-8-16(9-11-21(28)30-4-2)14-19(20)25-23(27)26-22(29)18-7-5-6-17(13-18)15-24/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,26,29)/b11-9+.
What are the key properties of ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate?
ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 139444684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).