[(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone

C20H29ClN2O — CID 71038122

IUPAC[(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone
SMILESCC1(C)CN(C(=O)[C@H]2CCCC[C@H]2N)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O/c1-20(2)13-23(19(24)16-5-3-4-6-18(16)22)12-11-17(20)14-7-9-15(21)10-8-14/h7-10,16-18H,3-6,11-13,22H2,1-2H3/t16-,17?,18+/m0/s1
InChIKeyMTWFBJUYBXODPW-PXKIYYGHSA-N
MW348.92 g/mol
LogP4.20
Rot. Bonds2

About [(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone

[(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone (PubChem CID 71038122) has the molecular formula C20H29ClN2O and a molecular weight of 348.92 g/mol. Its IUPAC name is [(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone
PubChem CID71038122
Molecular FormulaC20H29ClN2O
Molecular Weight348.92 g/mol
Exact Mass348.20
IUPAC Name[(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone
SMILESCC1(C)CN(C(=O)[C@H]2CCCC[C@H]2N)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O/c1-20(2)13-23(19(24)16-5-3-4-6-18(16)22)12-11-17(20)14-7-9-15(21)10-8-14/h7-10,16-18H,3-6,11-13,22H2,1-2H3/t16-,17?,18+/m0/s1
InChIKeyMTWFBJUYBXODPW-PXKIYYGHSA-N
XLogP4.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone (CID 71038122) is [(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone is CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2N)CCC1c1ccc(Cl)cc1.
What is the InChIKey of [(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone?
The InChIKey is MTWFBJUYBXODPW-PXKIYYGHSA-N. The full InChI is InChI=1S/C20H29ClN2O/c1-20(2)13-23(19(24)16-5-3-4-6-18(16)22)12-11-17(20)14-7-9-15(21)10-8-14/h7-10,16-18H,3-6,11-13,22H2,1-2H3/t16-,17?,18+/m0/s1.
What are the key properties of [(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone?
[(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone has a molecular weight of 348.92 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-aminocyclohexyl]-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 71038122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).