dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate

C18H21ClN2O5 — CID 168569953

IUPACdimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Cl)cc1C(=O)N1CCCCC1)C(=O)OC
InChIInChI=1S/C18H21ClN2O5/c1-25-16(22)11-15(18(24)26-2)20-14-7-6-12(19)10-13(14)17(23)21-8-4-3-5-9-21/h6-7,10-11,20H,3-5,8-9H2,1-2H3/b15-11+
InChIKeyBGEYGQLRENYVBI-RVDMUPIBSA-N
MW380.83 g/mol
LogP2.61
Rot. Bonds5

About dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate

dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate (PubChem CID 168569953) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
PubChem CID168569953
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Namedimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Cl)cc1C(=O)N1CCCCC1)C(=O)OC
InChIInChI=1S/C18H21ClN2O5/c1-25-16(22)11-15(18(24)26-2)20-14-7-6-12(19)10-13(14)17(23)21-8-4-3-5-9-21/h6-7,10-11,20H,3-5,8-9H2,1-2H3/b15-11+
InChIKeyBGEYGQLRENYVBI-RVDMUPIBSA-N
XLogP2.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.61
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-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
CID 168567417
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
azepan-1-yl-(5-chloro-2-hydrazinylphenyl)methanone
CID 62248828
dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate
CID 98261372
2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607785
[5-chloro-2-(ethylamino)phenyl]-piperidin-1-ylmethanone
CID 62165220
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-4-ethoxy-3-methoxybenzamide
CID 55726971
N-[2-(azepane-1-carbonyl)-4-chlorophenyl]methanesulfonamide
CID 49191872
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78888980
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-methoxy-4-methylbenzamide
CID 55776820

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate (CID 168569953) is dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(Cl)cc1C(=O)N1CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate?
The InChIKey is BGEYGQLRENYVBI-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-25-16(22)11-15(18(24)26-2)20-14-7-6-12(19)10-13(14)17(23)21-8-4-3-5-9-21/h6-7,10-11,20H,3-5,8-9H2,1-2H3/b15-11+.
What are the key properties of dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate has a molecular weight of 380.83 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate is sourced from PubChem (CID 168569953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).