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

C17H21N3O4 — CID 168570679

IUPACdimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate
SMILESCCCn1c(C)nc2cc(N/C(=C/C(=O)OC)C(=O)OC)ccc21
InChIInChI=1S/C17H21N3O4/c1-5-8-20-11(2)18-13-9-12(6-7-15(13)20)19-14(17(22)24-4)10-16(21)23-3/h6-7,9-10,19H,5,8H2,1-4H3/b14-10+
InChIKeyRECQGERNPXWSSM-GXDHUFHOSA-N
MW331.37 g/mol
LogP2.40
Rot. Bonds6

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

dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate (PubChem CID 168570679) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate
PubChem CID168570679
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namedimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate
SMILESCCCn1c(C)nc2cc(N/C(=C/C(=O)OC)C(=O)OC)ccc21
InChIInChI=1S/C17H21N3O4/c1-5-8-20-11(2)18-13-9-12(6-7-15(13)20)19-14(17(22)24-4)10-16(21)23-3/h6-7,9-10,19H,5,8H2,1-4H3/b14-10+
InChIKeyRECQGERNPXWSSM-GXDHUFHOSA-N
XLogP2.40
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.40
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-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566292
N-(2-methyl-1-propylbenzimidazol-5-yl)-3-pyridin-4-ylpropanamide
CID 131927243
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
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
N-(2-methyl-1-propylbenzimidazol-5-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 131942241
2-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-propylbenzimidazol-5-yl)acetamide
CID 131951300
2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537499
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-1-propylbenzimidazol-5-yl)acetamide
CID 131952394
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
1-(3-acetylphenyl)-3-(1-ethyl-2-methylbenzimidazol-5-yl)urea
CID 9267921
methyl N-(1,2-dimethylbenzimidazol-5-yl)carbamate
CID 110779217

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate (CID 168570679) is dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate is CCCn1c(C)nc2cc(N/C(=C/C(=O)OC)C(=O)OC)ccc21.
What is the InChIKey of dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate?
The InChIKey is RECQGERNPXWSSM-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-5-8-20-11(2)18-13-9-12(6-7-15(13)20)19-14(17(22)24-4)10-16(21)23-3/h6-7,9-10,19H,5,8H2,1-4H3/b14-10+.
What are the key properties of dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate has a molecular weight of 331.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168570679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).