(3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one

C18H27N3O — CID 154971451

IUPAC(3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one
SMILESCC1(C)CCN(c2ccc(N3CCC[C@@H](N)C3=O)cc2)CC1
InChIInChI=1S/C18H27N3O/c1-18(2)9-12-20(13-10-18)14-5-7-15(8-6-14)21-11-3-4-16(19)17(21)22/h5-8,16H,3-4,9-13,19H2,1-2H3/t16-/m1/s1
InChIKeyCAHHODAZTJSPEQ-MRXNPFEDSA-N
MW301.43 g/mol
LogP2.77
Rot. Bonds2

About (3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one

(3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one (PubChem CID 154971451) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one
PubChem CID154971451
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one
SMILESCC1(C)CCN(c2ccc(N3CCC[C@@H](N)C3=O)cc2)CC1
InChIInChI=1S/C18H27N3O/c1-18(2)9-12-20(13-10-18)14-5-7-15(8-6-14)21-11-3-4-16(19)17(21)22/h5-8,16H,3-4,9-13,19H2,1-2H3/t16-/m1/s1
InChIKeyCAHHODAZTJSPEQ-MRXNPFEDSA-N
XLogP2.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one?
The IUPAC name of (3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one (CID 154971451) is (3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one?
The canonical SMILES for (3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one is CC1(C)CCN(c2ccc(N3CCC[C@@H](N)C3=O)cc2)CC1.
What is the InChIKey of (3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one?
The InChIKey is CAHHODAZTJSPEQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O/c1-18(2)9-12-20(13-10-18)14-5-7-15(8-6-14)21-11-3-4-16(19)17(21)22/h5-8,16H,3-4,9-13,19H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one?
(3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one has a molecular weight of 301.43 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]piperidin-2-one is sourced from PubChem (CID 154971451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).