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

C41H37BrN8O4 — CID 158442843

IUPACN-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (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.CCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(Br)ccc21
InChIInChI=1S/C23H22N4O3.C18H15BrN4O/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;1-2-8-23-16-7-6-14(19)10-15(16)21-18(23)22-17(24)13-5-3-4-12(9-13)11-20/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,26,29);3-7,9-10H,2,8H2,1H3,(H,21,22,24)/b11-9+;
InChIKeyHDAIEEINUJRDRB-LBEJWNQZSA-N
MW785.70 g/mol
LogP8.48
Rot. Bonds11

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

N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate (PubChem CID 158442843) has the molecular formula C41H37BrN8O4 and a molecular weight of 785.70 g/mol. Its IUPAC name is N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate.

Molecular Properties

Compound NameN-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate
PubChem CID158442843
Molecular FormulaC41H37BrN8O4
Molecular Weight785.70 g/mol
Exact Mass784.21
IUPAC NameN-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (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.CCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(Br)ccc21
InChIInChI=1S/C23H22N4O3.C18H15BrN4O/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;1-2-8-23-16-7-6-14(19)10-15(16)21-18(23)22-17(24)13-5-3-4-12(9-13)11-20/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,26,29);3-7,9-10H,2,8H2,1H3,(H,21,22,24)/b11-9+;
InChIKeyHDAIEEINUJRDRB-LBEJWNQZSA-N
XLogP8.48
TPSA167.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.70
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate
CID 139444684
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
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
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
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate?
The IUPAC name of 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) is N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate.
What is the SMILES notation for N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate?
The canonical SMILES for N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;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.CCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(Br)ccc21.
What is the InChIKey of N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate?
The InChIKey is HDAIEEINUJRDRB-LBEJWNQZSA-N. The full InChI is InChI=1S/C23H22N4O3.C18H15BrN4O/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;1-2-8-23-16-7-6-14(19)10-15(16)21-18(23)22-17(24)13-5-3-4-12(9-13)11-20/h5-11,13-14H,3-4,12H2,1-2H3,(H,25,26,29);3-7,9-10H,2,8H2,1H3,(H,21,22,24)/b11-9+;.
What are the key properties of N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate?
N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate has a molecular weight of 785.70 g/mol, XLogP of 8.48, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1-propylbenzimidazol-2-yl)-3-cyanobenzamide;ethyl (E)-3-[2-[(3-cyanobenzoyl)amino]-1-propylbenzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 158442843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).