N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C20H30N4O+2 — CID 9257761

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccccc1C[NH+]1CC[NH+](CC(=O)N[C@](C)(C#N)C2CC2)CC1
InChIInChI=1S/C20H28N4O/c1-16-5-3-4-6-17(16)13-23-9-11-24(12-10-23)14-19(25)22-20(2,15-21)18-7-8-18/h3-6,18H,7-14H2,1-2H3,(H,22,25)/p+2/t20-/m1/s1
InChIKeyYJNNXPBEUPUTAN-HXUWFJFHSA-P
MW342.49 g/mol
LogP-0.91
Rot. Bonds6

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9257761) has the molecular formula C20H30N4O+2 and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9257761
Molecular FormulaC20H30N4O+2
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccccc1C[NH+]1CC[NH+](CC(=O)N[C@](C)(C#N)C2CC2)CC1
InChIInChI=1S/C20H28N4O/c1-16-5-3-4-6-17(16)13-23-9-11-24(12-10-23)14-19(25)22-20(2,15-21)18-7-8-18/h3-6,18H,7-14H2,1-2H3,(H,22,25)/p+2/t20-/m1/s1
InChIKeyYJNNXPBEUPUTAN-HXUWFJFHSA-P
XLogP-0.91
TPSA61.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719770
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720792
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7998629
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 9205197
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257531
2-(benzhydrylamino)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7531377
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7350192
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34944915
N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 9257440
2-(2-chloroanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 37471767
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,4-dimethylanilino)acetamide
CID 37473194

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9257761) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1ccccc1C[NH+]1CC[NH+](CC(=O)N[C@](C)(C#N)C2CC2)CC1.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is YJNNXPBEUPUTAN-HXUWFJFHSA-P. The full InChI is InChI=1S/C20H28N4O/c1-16-5-3-4-6-17(16)13-23-9-11-24(12-10-23)14-19(25)22-20(2,15-21)18-7-8-18/h3-6,18H,7-14H2,1-2H3,(H,22,25)/p+2/t20-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 342.49 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9257761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).