2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride

C17H34Cl2N4O2 — CID 119876812

IUPAC2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride
SMILESCC(N)CC(=O)N1CCN(CC(=O)NC2CCCC(C)C2)CC1.Cl.Cl
InChIInChI=1S/C17H32N4O2.2ClH/c1-13-4-3-5-15(10-13)19-16(22)12-20-6-8-21(9-7-20)17(23)11-14(2)18;;/h13-15H,3-12,18H2,1-2H3,(H,19,22);2*1H
InChIKeyNIZPOCJXXXECSH-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.41
Rot. Bonds5

About 2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride

2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride (PubChem CID 119876812) has the molecular formula C17H34Cl2N4O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride
PubChem CID119876812
Molecular FormulaC17H34Cl2N4O2
Molecular Weight397.39 g/mol
Exact Mass396.21
IUPAC Name2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride
SMILESCC(N)CC(=O)N1CCN(CC(=O)NC2CCCC(C)C2)CC1.Cl.Cl
InChIInChI=1S/C17H32N4O2.2ClH/c1-13-4-3-5-15(10-13)19-16(22)12-20-6-8-21(9-7-20)17(23)11-14(2)18;;/h13-15H,3-12,18H2,1-2H3,(H,19,22);2*1H
InChIKeyNIZPOCJXXXECSH-UHFFFAOYSA-N
XLogP1.41
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-aminopentanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide
CID 120565362
N-(3-methylcyclohexyl)-2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]acetamide
CID 86901724
2-[4-(2-ethoxyacetyl)piperazin-1-yl]-N-[(1R,3S)-3-methylcyclohexyl]acetamide
CID 95172388
2-[4-(2-ethoxyacetyl)piperazin-1-yl]-N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 95172391
2-[4-(3-ethoxypropanoyl)piperazin-1-yl]-N-[(1R,3S)-3-methylcyclohexyl]acetamide
CID 95172406
2-[4-[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]piperazin-1-yl]-N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 100896929
N-[(1R,3S)-3-methylcyclohexyl]-2-[4-(2-propan-2-ylsulfanylethyl)piperazin-1-yl]acetamide
CID 124842311
N-(3-methylcyclohexyl)-2-[4-[(2R)-piperidine-2-carbonyl]piperazin-1-yl]acetamide;dihydrochloride
CID 119876760
2-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]-N-cyclohexylacetamide;dihydrochloride
CID 119876862
N-[(1S,3R)-3-methylcyclohexyl]-2-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]acetamide
CID 95617402
2-[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride
CID 120646195
3-amino-N-(3-methylcyclopentyl)butanamide
CID 114546157

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride?
The IUPAC name of 2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride (CID 119876812) is 2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride?
The canonical SMILES for 2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride is CC(N)CC(=O)N1CCN(CC(=O)NC2CCCC(C)C2)CC1.Cl.Cl.
What is the InChIKey of 2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride?
The InChIKey is NIZPOCJXXXECSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2.2ClH/c1-13-4-3-5-15(10-13)19-16(22)12-20-6-8-21(9-7-20)17(23)11-14(2)18;;/h13-15H,3-12,18H2,1-2H3,(H,19,22);2*1H.
What are the key properties of 2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride?
2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride has a molecular weight of 397.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride is sourced from PubChem (CID 119876812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).