1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one

C19H37N3O2 — CID 3890162

IUPAC1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCN(C(=O)C(N)C(C)C)CC1C)CC(C)(C)C
InChIInChI=1S/C19H37N3O2/c1-13(2)17(20)18(24)21-8-9-22(15(4)12-21)16(23)10-14(3)11-19(5,6)7/h13-15,17H,8-12,20H2,1-7H3
InChIKeyHZQRNMNPKLAHMS-UHFFFAOYSA-N
MW339.52 g/mol
LogP2.49
Rot. Bonds5

About 1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one

1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 3890162) has the molecular formula C19H37N3O2 and a molecular weight of 339.52 g/mol. Its IUPAC name is 1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID3890162
Molecular FormulaC19H37N3O2
Molecular Weight339.52 g/mol
Exact Mass339.29
IUPAC Name1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCN(C(=O)C(N)C(C)C)CC1C)CC(C)(C)C
InChIInChI=1S/C19H37N3O2/c1-13(2)17(20)18(24)21-8-9-22(15(4)12-21)16(23)10-14(3)11-19(5,6)7/h13-15,17H,8-12,20H2,1-7H3
InChIKeyHZQRNMNPKLAHMS-UHFFFAOYSA-N
XLogP2.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one (CID 3890162) is 1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one is CC(CC(=O)N1CCN(C(=O)C(N)C(C)C)CC1C)CC(C)(C)C.
What is the InChIKey of 1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is HZQRNMNPKLAHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O2/c1-13(2)17(20)18(24)21-8-9-22(15(4)12-21)16(23)10-14(3)11-19(5,6)7/h13-15,17H,8-12,20H2,1-7H3.
What are the key properties of 1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one?
1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 339.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-3-methylbutanoyl)-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 3890162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).