[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C18H20ClN3O3 — CID 8886506

IUPAC[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H20ClN3O3/c1-20-7-3-6-16(20)18(24)25-13-17(23)22-10-8-21(9-11-22)15-5-2-4-14(19)12-15/h2-7,12H,8-11,13H2,1H3
InChIKeyKIXGDNKBTHIFIP-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.18
Rot. Bonds4

About [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 8886506) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID8886506
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H20ClN3O3/c1-20-7-3-6-16(20)18(24)25-13-17(23)22-10-8-21(9-11-22)15-5-2-4-14(19)12-15/h2-7,12H,8-11,13H2,1H3
InChIKeyKIXGDNKBTHIFIP-UHFFFAOYSA-N
XLogP2.18
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203423
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55403110
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341308
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483682
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 9348298
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 9018101
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 55517829

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 8886506) is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is KIXGDNKBTHIFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-20-7-3-6-16(20)18(24)25-13-17(23)22-10-8-21(9-11-22)15-5-2-4-14(19)12-15/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 8886506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).