(2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one

C24H36N2O — CID 58457875

IUPAC(2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one
SMILESCc1ccc(C2CCN(C(=O)[C@H](NCC3=CCCCC3)C(C)C)CC2)cc1
InChIInChI=1S/C24H36N2O/c1-18(2)23(25-17-20-7-5-4-6-8-20)24(27)26-15-13-22(14-16-26)21-11-9-19(3)10-12-21/h7,9-12,18,22-23,25H,4-6,8,13-17H2,1-3H3/t23-/m1/s1
InChIKeyYJJDTGBAYOCRDR-HSZRJFAPSA-N
MW368.57 g/mol
LogP4.82
Rot. Bonds6

About (2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one

(2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one (PubChem CID 58457875) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is (2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one
PubChem CID58457875
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC Name(2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one
SMILESCc1ccc(C2CCN(C(=O)[C@H](NCC3=CCCCC3)C(C)C)CC2)cc1
InChIInChI=1S/C24H36N2O/c1-18(2)23(25-17-20-7-5-4-6-8-20)24(27)26-15-13-22(14-16-26)21-11-9-19(3)10-12-21/h7,9-12,18,22-23,25H,4-6,8,13-17H2,1-3H3/t23-/m1/s1
InChIKeyYJJDTGBAYOCRDR-HSZRJFAPSA-N
XLogP4.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one (CID 58457875) is (2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one is Cc1ccc(C2CCN(C(=O)[C@H](NCC3=CCCCC3)C(C)C)CC2)cc1.
What is the InChIKey of (2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one?
The InChIKey is YJJDTGBAYOCRDR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H36N2O/c1-18(2)23(25-17-20-7-5-4-6-8-20)24(27)26-15-13-22(14-16-26)21-11-9-19(3)10-12-21/h7,9-12,18,22-23,25H,4-6,8,13-17H2,1-3H3/t23-/m1/s1.
What are the key properties of (2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one?
(2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one has a molecular weight of 368.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclohexen-1-ylmethylamino)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58457875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).