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

C18H36Cl2N4O2 — CID 120503708

IUPAC2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride
SMILESCC1CCC(NC(=O)CN2CCN(C(=O)C(C)C(C)N)CC2)CC1.Cl.Cl
InChIInChI=1S/C18H34N4O2.2ClH/c1-13-4-6-16(7-5-13)20-17(23)12-21-8-10-22(11-9-21)18(24)14(2)15(3)19;;/h13-16H,4-12,19H2,1-3H3,(H,20,23);2*1H
InChIKeyMPJZLXKCPFEBDM-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.65
Rot. Bonds5

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

2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride (PubChem CID 120503708) has the molecular formula C18H36Cl2N4O2 and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride
PubChem CID120503708
Molecular FormulaC18H36Cl2N4O2
Molecular Weight411.42 g/mol
Exact Mass410.22
IUPAC Name2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride
SMILESCC1CCC(NC(=O)CN2CCN(C(=O)C(C)C(C)N)CC2)CC1.Cl.Cl
InChIInChI=1S/C18H34N4O2.2ClH/c1-13-4-6-16(7-5-13)20-17(23)12-21-8-10-22(11-9-21)18(24)14(2)15(3)19;;/h13-16H,4-12,19H2,1-3H3,(H,20,23);2*1H
InChIKeyMPJZLXKCPFEBDM-UHFFFAOYSA-N
XLogP1.65
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]-N-cyclohexylacetamide;dihydrochloride
CID 119876862
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 120502572
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 134045389
N-cyclopropyl-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 78822225
2-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 119876677
2-[4-[(2S)-2-(azepan-1-yl)propanoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 95934647
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 120502700
N-cyclopropyl-2-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]acetamide
CID 127274229
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-cyclohexylacetamide
CID 119876865
N-cyclopropyl-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]acetamide
CID 120703373
N-(4-methylcyclohexyl)-2-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]acetamide;dihydrochloride
CID 119876672
2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide;dihydrochloride
CID 119876812

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride?
The IUPAC name of 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride (CID 120503708) is 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride?
The canonical SMILES for 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride is CC1CCC(NC(=O)CN2CCN(C(=O)C(C)C(C)N)CC2)CC1.Cl.Cl.
What is the InChIKey of 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride?
The InChIKey is MPJZLXKCPFEBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2.2ClH/c1-13-4-6-16(7-5-13)20-17(23)12-21-8-10-22(11-9-21)18(24)14(2)15(3)19;;/h13-16H,4-12,19H2,1-3H3,(H,20,23);2*1H.
What are the key properties of 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride?
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride has a molecular weight of 411.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide;dihydrochloride is sourced from PubChem (CID 120503708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).