dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate

C16H19N3O4 — CID 168566292

IUPACdimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate
SMILESCCCn1cnc2cc(N/C(=C/C(=O)OC)C(=O)OC)ccc21
InChIInChI=1S/C16H19N3O4/c1-4-7-19-10-17-12-8-11(5-6-14(12)19)18-13(16(21)23-3)9-15(20)22-2/h5-6,8-10,18H,4,7H2,1-3H3/b13-9+
InChIKeyYYKCQOYDFPSLLW-UKTHLTGXSA-N
MW317.35 g/mol
LogP2.09
Rot. Bonds6

About dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate

dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate (PubChem CID 168566292) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate
PubChem CID168566292
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namedimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate
SMILESCCCn1cnc2cc(N/C(=C/C(=O)OC)C(=O)OC)ccc21
InChIInChI=1S/C16H19N3O4/c1-4-7-19-10-17-12-8-11(5-6-14(12)19)18-13(16(21)23-3)9-15(20)22-2/h5-6,8-10,18H,4,7H2,1-3H3/b13-9+
InChIKeyYYKCQOYDFPSLLW-UKTHLTGXSA-N
XLogP2.09
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168570679
dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566422
dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate
CID 168567594
2-(1-methylsulfonylpiperidin-4-yl)-N-(1-propylbenzimidazol-5-yl)acetamide
CID 92633758
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
N-(1-ethylbenzimidazol-5-yl)butanamide
CID 2973046
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1-propylbenzimidazol-5-yl)urea
CID 118776234
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
7-methoxy-1-methyl-N-(1-propylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 74236196
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate (CID 168566292) is dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate is CCCn1cnc2cc(N/C(=C/C(=O)OC)C(=O)OC)ccc21.
What is the InChIKey of dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate?
The InChIKey is YYKCQOYDFPSLLW-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-7-19-10-17-12-8-11(5-6-14(12)19)18-13(16(21)23-3)9-15(20)22-2/h5-6,8-10,18H,4,7H2,1-3H3/b13-9+.
What are the key properties of dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate has a molecular weight of 317.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168566292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).