(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid

C19H26ClN3O5 — CID 17369257

IUPAC(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
SMILESCN1CCN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H24ClN3O.C2H2O4/c1-19-9-11-20(12-10-19)16-5-7-21(8-6-16)17(22)14-3-2-4-15(18)13-14;3-1(4)2(5)6/h2-4,13,16H,5-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyYEHXSIQITZQSKO-UHFFFAOYSA-N
MW411.89 g/mol
LogP1.35
Rot. Bonds2

About (3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid

(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid (PubChem CID 17369257) has the molecular formula C19H26ClN3O5 and a molecular weight of 411.89 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
PubChem CID17369257
Molecular FormulaC19H26ClN3O5
Molecular Weight411.89 g/mol
Exact Mass411.16
IUPAC Name(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
SMILESCN1CCN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H24ClN3O.C2H2O4/c1-19-9-11-20(12-10-19)16-5-7-21(8-6-16)17(22)14-3-2-4-15(18)13-14;3-1(4)2(5)6/h2-4,13,16H,5-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyYEHXSIQITZQSKO-UHFFFAOYSA-N
XLogP1.35
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
CID 90483391
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
(3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2911932
(3-chlorophenyl)-[4-[(3S)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
CID 807187
1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84579152
N-benzyl-1-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693664
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
(3-chlorophenyl)-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90617838
1-(3-chlorobenzoyl)piperidine-4-carbonitrile
CID 39351559
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550
(3-chlorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 110869857

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The IUPAC name of (3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid (CID 17369257) is (3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid is CN1CCN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The InChIKey is YEHXSIQITZQSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O.C2H2O4/c1-19-9-11-20(12-10-19)16-5-7-21(8-6-16)17(22)14-3-2-4-15(18)13-14;3-1(4)2(5)6/h2-4,13,16H,5-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid has a molecular weight of 411.89 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17369257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).