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

C16H33ClN4O — CID 23540157

IUPAC(2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCN(C)C[C@@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1.Cl
InChIInChI=1S/C16H32N4O.ClH/c1-18(2)12-15(17)16(21)20-10-6-14(7-11-20)13-4-8-19(3)9-5-13;/h13-15H,4-12,17H2,1-3H3;1H/t15-;/m1./s1
InChIKeyKHHNKOGRSUAXTR-XFULWGLBSA-N
MW332.92 g/mol
LogP0.88
Rot. Bonds4

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

(2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 23540157) has the molecular formula C16H33ClN4O and a molecular weight of 332.92 g/mol. Its IUPAC name is (2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID23540157
Molecular FormulaC16H33ClN4O
Molecular Weight332.92 g/mol
Exact Mass332.23
IUPAC Name(2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCN(C)C[C@@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1.Cl
InChIInChI=1S/C16H32N4O.ClH/c1-18(2)12-15(17)16(21)20-10-6-14(7-11-20)13-4-8-19(3)9-5-13;/h13-15H,4-12,17H2,1-3H3;1H/t15-;/m1./s1
InChIKeyKHHNKOGRSUAXTR-XFULWGLBSA-N
XLogP0.88
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.92
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride (CID 23540157) is (2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride is CN(C)C[C@@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1.Cl.
What is the InChIKey of (2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is KHHNKOGRSUAXTR-XFULWGLBSA-N. The full InChI is InChI=1S/C16H32N4O.ClH/c1-18(2)12-15(17)16(21)20-10-6-14(7-11-20)13-4-8-19(3)9-5-13;/h13-15H,4-12,17H2,1-3H3;1H/t15-;/m1./s1.
What are the key properties of (2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride?
(2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 332.92 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(dimethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 23540157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).