1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid

C23H30N2O3 — CID 175982091

IUPAC1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid
SMILESCc1cc(C2CN(c3ccccc3)C2)cc(C)c1CN1CC(C)(O)C1.O=CO
InChIInChI=1S/C22H28N2O.CH2O2/c1-16-9-18(19-11-24(12-19)20-7-5-4-6-8-20)10-17(2)21(16)13-23-14-22(3,25)15-23;2-1-3/h4-10,19,25H,11-15H2,1-3H3;1H,(H,2,3)
InChIKeyADJKFRAPGNPWDQ-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.17
Rot. Bonds4

About 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid

1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid (PubChem CID 175982091) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid.

Molecular Properties

Compound Name1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid
PubChem CID175982091
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid
SMILESCc1cc(C2CN(c3ccccc3)C2)cc(C)c1CN1CC(C)(O)C1.O=CO
InChIInChI=1S/C22H28N2O.CH2O2/c1-16-9-18(19-11-24(12-19)20-7-5-4-6-8-20)10-17(2)21(16)13-23-14-22(3,25)15-23;2-1-3/h4-10,19,25H,11-15H2,1-3H3;1H,(H,2,3)
InChIKeyADJKFRAPGNPWDQ-UHFFFAOYSA-N
XLogP3.17
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid?
The IUPAC name of 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid (CID 175982091) is 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid.
What is the SMILES notation for 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid?
The canonical SMILES for 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid is Cc1cc(C2CN(c3ccccc3)C2)cc(C)c1CN1CC(C)(O)C1.O=CO.
What is the InChIKey of 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid?
The InChIKey is ADJKFRAPGNPWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.CH2O2/c1-16-9-18(19-11-24(12-19)20-7-5-4-6-8-20)10-17(2)21(16)13-23-14-22(3,25)15-23;2-1-3/h4-10,19,25H,11-15H2,1-3H3;1H,(H,2,3).
What are the key properties of 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid?
1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid has a molecular weight of 382.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-dimethyl-4-(1-phenylazetidin-3-yl)phenyl]methyl]-3-methylazetidin-3-ol;formic acid is sourced from PubChem (CID 175982091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).