cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone

C19H24N2O — CID 139470960

IUPACcyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)C3=CC=CCC3)[C@H](C)C2)cc1
InChIInChI=1S/C19H24N2O/c1-15-8-10-18(11-9-15)20-12-13-21(16(2)14-20)19(22)17-6-4-3-5-7-17/h3-4,6,8-11,16H,5,7,12-14H2,1-2H3/t16-/m1/s1
InChIKeyUONFQCUINLWSPK-MRXNPFEDSA-N
MW296.41 g/mol
LogP3.31
Rot. Bonds2

About cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone

cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 139470960) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID139470960
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Namecyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)C3=CC=CCC3)[C@H](C)C2)cc1
InChIInChI=1S/C19H24N2O/c1-15-8-10-18(11-9-15)20-12-13-21(16(2)14-20)19(22)17-6-4-3-5-7-17/h3-4,6,8-11,16H,5,7,12-14H2,1-2H3/t16-/m1/s1
InChIKeyUONFQCUINLWSPK-MRXNPFEDSA-N
XLogP3.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone (CID 139470960) is cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)C3=CC=CCC3)[C@H](C)C2)cc1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is UONFQCUINLWSPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N2O/c1-15-8-10-18(11-9-15)20-12-13-21(16(2)14-20)19(22)17-6-4-3-5-7-17/h3-4,6,8-11,16H,5,7,12-14H2,1-2H3/t16-/m1/s1.
What are the key properties of cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 296.41 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl-[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 139470960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).