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

C20H27ClN2O5 — CID 2911932

IUPAC(3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid
SMILESCC1CCCN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H25ClN2O.C2H2O4/c1-14-4-3-9-21(13-14)17-7-10-20(11-8-17)18(22)15-5-2-6-16(19)12-15;3-1(4)2(5)6/h2,5-6,12,14,17H,3-4,7-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyOUTAESWYQKHLKI-UHFFFAOYSA-N
MW410.90 g/mol
LogP2.83
Rot. Bonds2

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

(3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid (PubChem CID 2911932) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid
PubChem CID2911932
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Name(3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid
SMILESCC1CCCN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H25ClN2O.C2H2O4/c1-14-4-3-9-21(13-14)17-7-10-20(11-8-17)18(22)15-5-2-6-16(19)12-15;3-1(4)2(5)6/h2,5-6,12,14,17H,3-4,7-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyOUTAESWYQKHLKI-UHFFFAOYSA-N
XLogP2.83
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-[4-[(3S)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
CID 807187
(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-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 17369257
[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 90483458
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
N-[2-(3-chlorophenyl)propan-2-yl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122652154
[3-(3-methylpiperidine-1-carbonyl)phenyl]-piperidin-1-ylmethanone
CID 109052035
1-[3-[4-[(3R)-3-hydroxypiperidin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 95714528
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The IUPAC name of (3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid (CID 2911932) is (3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid is CC1CCCN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of (3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The InChIKey is OUTAESWYQKHLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O.C2H2O4/c1-14-4-3-9-21(13-14)17-7-10-20(11-8-17)18(22)15-5-2-6-16(19)12-15;3-1(4)2(5)6/h2,5-6,12,14,17H,3-4,7-11,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid?
(3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid has a molecular weight of 410.90 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 2911932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).