1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one

C23H27ClN3O2+ — CID 9183493

IUPAC1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C23H26ClN3O2/c24-21-7-2-5-19(15-21)16-25-10-12-26(13-11-25)23(29)20-6-1-4-18(14-20)17-27-9-3-8-22(27)28/h1-2,4-7,14-15H,3,8-13,16-17H2/p+1
InChIKeyOZQXSNXFIMOIDV-UHFFFAOYSA-O
MW412.94 g/mol
LogP2.00
Rot. Bonds5

About 1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one

1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 9183493) has the molecular formula C23H27ClN3O2+ and a molecular weight of 412.94 g/mol. Its IUPAC name is 1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID9183493
Molecular FormulaC23H27ClN3O2+
Molecular Weight412.94 g/mol
Exact Mass412.18
IUPAC Name1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C23H26ClN3O2/c24-21-7-2-5-19(15-21)16-25-10-12-26(13-11-25)23(29)20-6-1-4-18(14-20)17-27-9-3-8-22(27)28/h1-2,4-7,14-15H,3,8-13,16-17H2/p+1
InChIKeyOZQXSNXFIMOIDV-UHFFFAOYSA-O
XLogP2.00
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9208433
1-[[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9210040
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 17453970
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
1-[[3-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 9255772
5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide
CID 9092845
1-[[3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 55406954
1-[[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 124589864

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one (CID 9183493) is 1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is OZQXSNXFIMOIDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26ClN3O2/c24-21-7-2-5-19(15-21)16-25-10-12-26(13-11-25)23(29)20-6-1-4-18(14-20)17-27-9-3-8-22(27)28/h1-2,4-7,14-15H,3,8-13,16-17H2/p+1.
What are the key properties of 1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one?
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 412.94 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 9183493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).