(2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride

C16H32ClN3O — CID 69143169

IUPAC(2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)[C@@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1.Cl
InChIInChI=1S/C16H31N3O.ClH/c1-12(2)15(17)16(20)19-10-6-14(7-11-19)13-4-8-18(3)9-5-13;/h12-15H,4-11,17H2,1-3H3;1H/t15-;/m1./s1
InChIKeyXOQJCVWGSRQJGZ-XFULWGLBSA-N
MW317.90 g/mol
LogP1.97
Rot. Bonds3

About (2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride

(2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 69143169) has the molecular formula C16H32ClN3O and a molecular weight of 317.90 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID69143169
Molecular FormulaC16H32ClN3O
Molecular Weight317.90 g/mol
Exact Mass317.22
IUPAC Name(2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)[C@@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1.Cl
InChIInChI=1S/C16H31N3O.ClH/c1-12(2)15(17)16(20)19-10-6-14(7-11-19)13-4-8-18(3)9-5-13;/h12-15H,4-11,17H2,1-3H3;1H/t15-;/m1./s1
InChIKeyXOQJCVWGSRQJGZ-XFULWGLBSA-N
XLogP1.97
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.90
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride (CID 69143169) is (2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride is CC(C)[C@@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1.Cl.
What is the InChIKey of (2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is XOQJCVWGSRQJGZ-XFULWGLBSA-N. The full InChI is InChI=1S/C16H31N3O.ClH/c1-12(2)15(17)16(20)19-10-6-14(7-11-19)13-4-8-18(3)9-5-13;/h12-15H,4-11,17H2,1-3H3;1H/t15-;/m1./s1.
What are the key properties of (2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride?
(2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 317.90 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 69143169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).