dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate

C17H22N2O4 — CID 168566366

IUPACdimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1CN1CCCC1)C(=O)OC
InChIInChI=1S/C17H22N2O4/c1-22-16(20)11-15(17(21)23-2)18-14-8-4-3-7-13(14)12-19-9-5-6-10-19/h3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3/b15-11+
InChIKeyBIGLEZORTNNLPT-RVDMUPIBSA-N
MW318.37 g/mol
LogP1.92
Rot. Bonds6

About dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate (PubChem CID 168566366) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate
PubChem CID168566366
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namedimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1CN1CCCC1)C(=O)OC
InChIInChI=1S/C17H22N2O4/c1-22-16(20)11-15(17(21)23-2)18-14-8-4-3-7-13(14)12-19-9-5-6-10-19/h3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3/b15-11+
InChIKeyBIGLEZORTNNLPT-RVDMUPIBSA-N
XLogP1.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.92
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

dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate
CID 168568234
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
2-amino-2-ethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79814004
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294336
methyl (3R)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294338
4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55204824
5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 43701552
1-(aminomethyl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclopropane-1-carboxamide
CID 115452618
2-amino-N-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)anilino]ethyl]acetamide
CID 60850877

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate (CID 168566366) is dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1CN1CCCC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate?
The InChIKey is BIGLEZORTNNLPT-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-22-16(20)11-15(17(21)23-2)18-14-8-4-3-7-13(14)12-19-9-5-6-10-19/h3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3/b15-11+.
What are the key properties of dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate has a molecular weight of 318.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(pyrrolidin-1-ylmethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168566366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).