N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide

C19H28N3O2+ — CID 9021482

IUPACN-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)[C@H]2C[C@@H]2C)CC1
InChIInChI=1S/C19H27N3O2/c1-13-5-4-6-14(2)18(13)20-17(23)12-21-7-9-22(10-8-21)19(24)16-11-15(16)3/h4-6,15-16H,7-12H2,1-3H3,(H,20,23)/p+1/t15-,16-/m0/s1
InChIKeyJMWKXRNLJRMPIF-HOTGVXAUSA-O
MW330.45 g/mol
LogP0.63
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9021482) has the molecular formula C19H28N3O2+ and a molecular weight of 330.45 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9021482
Molecular FormulaC19H28N3O2+
Molecular Weight330.45 g/mol
Exact Mass330.22
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)[C@H]2C[C@@H]2C)CC1
InChIInChI=1S/C19H27N3O2/c1-13-5-4-6-14(2)18(13)20-17(23)12-21-7-9-22(10-8-21)19(24)16-11-15(16)3/h4-6,15-16H,7-12H2,1-3H3,(H,20,23)/p+1/t15-,16-/m0/s1
InChIKeyJMWKXRNLJRMPIF-HOTGVXAUSA-O
XLogP0.63
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
CID 9117216
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 9021626
2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021512
2-[4-[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11931547
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8704673
N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide
CID 9021448
N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9021616
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8744449
N-(2,6-dimethylphenyl)-2-[4-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021732

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide (CID 9021482) is N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)[C@H]2C[C@@H]2C)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is JMWKXRNLJRMPIF-HOTGVXAUSA-O. The full InChI is InChI=1S/C19H27N3O2/c1-13-5-4-6-14(2)18(13)20-17(23)12-21-7-9-22(10-8-21)19(24)16-11-15(16)3/h4-6,15-16H,7-12H2,1-3H3,(H,20,23)/p+1/t15-,16-/m0/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 330.45 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9021482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).