N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide

C20H32N4O2+2 — CID 8997749

IUPACN-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N(C)C(C)(C)C#N)CC1
InChIInChI=1S/C20H30N4O2/c1-16-6-7-18(26-5)17(12-16)13-23-8-10-24(11-9-23)14-19(25)22(4)20(2,3)15-21/h6-7,12H,8-11,13-14H2,1-5H3/p+2
InChIKeyJPWYJHJZQIBKAH-UHFFFAOYSA-P
MW360.50 g/mol
LogP-0.95
Rot. Bonds6

About N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide

N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide (PubChem CID 8997749) has the molecular formula C20H32N4O2+2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
PubChem CID8997749
Molecular FormulaC20H32N4O2+2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC NameN-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N(C)C(C)(C)C#N)CC1
InChIInChI=1S/C20H30N4O2/c1-16-6-7-18(26-5)17(12-16)13-23-8-10-24(11-9-23)14-19(25)22(4)20(2,3)15-21/h6-7,12H,8-11,13-14H2,1-5H3/p+2
InChIKeyJPWYJHJZQIBKAH-UHFFFAOYSA-P
XLogP-0.95
TPSA62.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8997635
N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8997557
N-(2-cyanopropan-2-yl)-N-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692054
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824
N-(2-fluoro-4-methylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997285
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997053
N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8972237
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-(3-propan-2-yloxypropyl)acetamide
CID 8997911
methyl 5-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8997488

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide (CID 8997749) is N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide is COc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N(C)C(C)(C)C#N)CC1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
The InChIKey is JPWYJHJZQIBKAH-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H30N4O2/c1-16-6-7-18(26-5)17(12-16)13-23-8-10-24(11-9-23)14-19(25)22(4)20(2,3)15-21/h6-7,12H,8-11,13-14H2,1-5H3/p+2.
What are the key properties of N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide has a molecular weight of 360.50 g/mol, XLogP of -0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide is sourced from PubChem (CID 8997749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).