dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate

C25H29N3O5 — CID 168569737

IUPACdimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate
SMILESCCc1ccc(C(=O)N2CCN(c3ccc(N/C(=C/C(=O)OC)C(=O)OC)cc3)CC2)cc1
InChIInChI=1S/C25H29N3O5/c1-4-18-5-7-19(8-6-18)24(30)28-15-13-27(14-16-28)21-11-9-20(10-12-21)26-22(25(31)33-3)17-23(29)32-2/h5-12,17,26H,4,13-16H2,1-3H3/b22-17+
InChIKeyXROORJWMNHWTRY-OQKWZONESA-N
MW451.52 g/mol
LogP2.85
Rot. Bonds7

About dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate (PubChem CID 168569737) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate
PubChem CID168569737
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Namedimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate
SMILESCCc1ccc(C(=O)N2CCN(c3ccc(N/C(=C/C(=O)OC)C(=O)OC)cc3)CC2)cc1
InChIInChI=1S/C25H29N3O5/c1-4-18-5-7-19(8-6-18)24(30)28-15-13-27(14-16-28)21-11-9-20(10-12-21)26-22(25(31)33-3)17-23(29)32-2/h5-12,17,26H,4,13-16H2,1-3H3/b22-17+
InChIKeyXROORJWMNHWTRY-OQKWZONESA-N
XLogP2.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3,4-dimethoxybenzamide
CID 17358556
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17358334
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
CID 17358702
3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 17050618
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
5-(4-bromophenyl)-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17050290
[4-(4-ethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113075921
N-(4-ethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902445
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate (CID 168569737) is dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate is CCc1ccc(C(=O)N2CCN(c3ccc(N/C(=C/C(=O)OC)C(=O)OC)cc3)CC2)cc1.
What is the InChIKey of dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate?
The InChIKey is XROORJWMNHWTRY-OQKWZONESA-N. The full InChI is InChI=1S/C25H29N3O5/c1-4-18-5-7-19(8-6-18)24(30)28-15-13-27(14-16-28)21-11-9-20(10-12-21)26-22(25(31)33-3)17-23(29)32-2/h5-12,17,26H,4,13-16H2,1-3H3/b22-17+.
What are the key properties of dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate has a molecular weight of 451.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]anilino]but-2-enedioate is sourced from PubChem (CID 168569737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).