2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide

C21H37N3O3+2 — CID 8997911

IUPAC2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)NCCCOC(C)C)CC1
InChIInChI=1S/C21H35N3O3/c1-17(2)27-13-5-8-22-21(25)16-24-11-9-23(10-12-24)15-19-14-18(3)6-7-20(19)26-4/h6-7,14,17H,5,8-13,15-16H2,1-4H3,(H,22,25)/p+2
InChIKeyKFPMLKYFNLCLPO-UHFFFAOYSA-P
MW379.55 g/mol
LogP-0.78
Rot. Bonds10

About 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide

2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 8997911) has the molecular formula C21H37N3O3+2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID8997911
Molecular FormulaC21H37N3O3+2
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)NCCCOC(C)C)CC1
InChIInChI=1S/C21H35N3O3/c1-17(2)27-13-5-8-22-21(25)16-24-11-9-23(10-12-24)15-19-14-18(3)6-7-20(19)26-4/h6-7,14,17H,5,8-13,15-16H2,1-4H3,(H,22,25)/p+2
InChIKeyKFPMLKYFNLCLPO-UHFFFAOYSA-P
XLogP-0.78
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8997912
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
N-(2-fluoro-4-methylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997285
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997053
N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997117
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8997635
N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997041
N-(3,5-dichloro-2-pyridinyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997695
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 9436319
N-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8008074
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide (CID 8997911) is 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide is COc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)NCCCOC(C)C)CC1.
What is the InChIKey of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is KFPMLKYFNLCLPO-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H35N3O3/c1-17(2)27-13-5-8-22-21(25)16-24-11-9-23(10-12-24)15-19-14-18(3)6-7-20(19)26-4/h6-7,14,17H,5,8-13,15-16H2,1-4H3,(H,22,25)/p+2.
What are the key properties of 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide?
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 379.55 g/mol, XLogP of -0.78, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 8997911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).