2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C20H31ClN4O2+2 — CID 8599590

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1)NCCCN1CCCC1=O
InChIInChI=1S/C20H29ClN4O2/c21-18-5-1-4-17(14-18)15-23-10-12-24(13-11-23)16-19(26)22-7-3-9-25-8-2-6-20(25)27/h1,4-5,14H,2-3,6-13,15-16H2,(H,22,26)/p+2
InChIKeyPDZUWNLRMSEGEH-UHFFFAOYSA-P
MW394.95 g/mol
LogP-1.25
Rot. Bonds8

About 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 8599590) has the molecular formula C20H31ClN4O2+2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
PubChem CID8599590
Molecular FormulaC20H31ClN4O2+2
Molecular Weight394.95 g/mol
Exact Mass394.21
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1)NCCCN1CCCC1=O
InChIInChI=1S/C20H29ClN4O2/c21-18-5-1-4-17(14-18)15-23-10-12-24(13-11-23)16-19(26)22-7-3-9-25-8-2-6-20(25)27/h1,4-5,14H,2-3,6-13,15-16H2,(H,22,26)/p+2
InChIKeyPDZUWNLRMSEGEH-UHFFFAOYSA-P
XLogP-1.25
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 87014305
2-(2,5-dichlorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8787363
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylpropyl)acetamide
CID 9258784
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8599706
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9183493
2-[1-(3-chlorophenyl)ethyl-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 87014789
3-chloro-N-[2-oxo-2-[2-(2-oxoazepan-1-yl)ethylamino]ethyl]benzamide
CID 55694248
2-(dibenzylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977003
N-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]-2-phenylacetamide
CID 78802507
N'-[(4-chlorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 18588547
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 27258939

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 8599590) is 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is O=C(C[NH+]1CC[NH+](Cc2cccc(Cl)c2)CC1)NCCCN1CCCC1=O.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The InChIKey is PDZUWNLRMSEGEH-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H29ClN4O2/c21-18-5-1-4-17(14-18)15-23-10-12-24(13-11-23)16-19(26)22-7-3-9-25-8-2-6-20(25)27/h1,4-5,14H,2-3,6-13,15-16H2,(H,22,26)/p+2.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 394.95 g/mol, XLogP of -1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 8599590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).