dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate

C19H24ClN3O6 — CID 168568407

IUPACdimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate
SMILESCCOC(=O)N1CCN(c2c(Cl)cccc2N/C(=C/C(=O)OC)C(=O)OC)CC1
InChIInChI=1S/C19H24ClN3O6/c1-4-29-19(26)23-10-8-22(9-11-23)17-13(20)6-5-7-14(17)21-15(18(25)28-3)12-16(24)27-2/h5-7,12,21H,4,8-11H2,1-3H3/b15-12+
InChIKeyBVRHJAKJWGQWKW-NTCAYCPXSA-N
MW425.87 g/mol
LogP2.26
Rot. Bonds6

About dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate

dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate (PubChem CID 168568407) has the molecular formula C19H24ClN3O6 and a molecular weight of 425.87 g/mol. Its IUPAC name is dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate
PubChem CID168568407
Molecular FormulaC19H24ClN3O6
Molecular Weight425.87 g/mol
Exact Mass425.14
IUPAC Namedimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate
SMILESCCOC(=O)N1CCN(c2c(Cl)cccc2N/C(=C/C(=O)OC)C(=O)OC)CC1
InChIInChI=1S/C19H24ClN3O6/c1-4-29-19(26)23-10-8-22(9-11-23)17-13(20)6-5-7-14(17)21-15(18(25)28-3)12-16(24)27-2/h5-7,12,21H,4,8-11H2,1-3H3/b15-12+
InChIKeyBVRHJAKJWGQWKW-NTCAYCPXSA-N
XLogP2.26
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(3-chloro-2-morpholin-4-ylanilino)but-2-enedioate
CID 168568994
dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
CID 168567982
ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate
CID 168639349
ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 5312100
3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 168566561
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]butanamide
CID 17018500
N-(3-chloro-2-pyrrolidin-1-ylphenyl)propanamide
CID 4308425
N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 17027292
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17066177
N-(3-chloro-2-piperidin-1-ylphenyl)propanamide
CID 4297017
ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 168563493
ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
CID 107877137

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate (CID 168568407) is dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate is CCOC(=O)N1CCN(c2c(Cl)cccc2N/C(=C/C(=O)OC)C(=O)OC)CC1.
What is the InChIKey of dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate?
The InChIKey is BVRHJAKJWGQWKW-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H24ClN3O6/c1-4-29-19(26)23-10-8-22(9-11-23)17-13(20)6-5-7-14(17)21-15(18(25)28-3)12-16(24)27-2/h5-7,12,21H,4,8-11H2,1-3H3/b15-12+.
What are the key properties of dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate has a molecular weight of 425.87 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168568407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).