methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate

C18H20ClN3O4 — CID 1180128

IUPACmethyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCN1CCN(C2=C(Cl)C(=O)N(c3ccccc3C(=O)OC)C2=O)CC1
InChIInChI=1S/C18H20ClN3O4/c1-3-20-8-10-21(11-9-20)15-14(19)16(23)22(17(15)24)13-7-5-4-6-12(13)18(25)26-2/h4-7H,3,8-11H2,1-2H3
InChIKeyPKTLRLASPYURQP-UHFFFAOYSA-N
MW377.83 g/mol
LogP1.43
Rot. Bonds4

About methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate

methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate (PubChem CID 1180128) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate
PubChem CID1180128
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Namemethyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCN1CCN(C2=C(Cl)C(=O)N(c3ccccc3C(=O)OC)C2=O)CC1
InChIInChI=1S/C18H20ClN3O4/c1-3-20-8-10-21(11-9-20)15-14(19)16(23)22(17(15)24)13-7-5-4-6-12(13)18(25)26-2/h4-7H,3,8-11H2,1-2H3
InChIKeyPKTLRLASPYURQP-UHFFFAOYSA-N
XLogP1.43
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-(2,5-dioxo-3-propylidenepyrrolidin-1-yl)benzoate
CID 4967746
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110570511
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
methyl 2-[5-chloro-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36519087
methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate
CID 117026428
methyl 2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]benzoate
CID 113078382
methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
CID 113078376
methyl 2-[(4-ethylpiperazin-1-yl)methyl]pyridine-3-carboxylate
CID 114198428
methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944622
methyl 2-[5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]benzoate
CID 36584336

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate (CID 1180128) is methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate is CCN1CCN(C2=C(Cl)C(=O)N(c3ccccc3C(=O)OC)C2=O)CC1.
What is the InChIKey of methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate?
The InChIKey is PKTLRLASPYURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-3-20-8-10-21(11-9-20)15-14(19)16(23)22(17(15)24)13-7-5-4-6-12(13)18(25)26-2/h4-7H,3,8-11H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate?
methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate has a molecular weight of 377.83 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate is sourced from PubChem (CID 1180128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).