N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide

C20H24N2O2 — CID 69140609

IUPACN-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide
SMILESCC(=O)NCC1=CC2C(=CC(C)OCCN2c2ccccc2)C=C1
InChIInChI=1S/C20H24N2O2/c1-15-12-18-9-8-17(14-21-16(2)23)13-20(18)22(10-11-24-15)19-6-4-3-5-7-19/h3-9,12-13,15,20H,10-11,14H2,1-2H3,(H,21,23)
InChIKeyDPVXIFIXHGZVAD-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.84
Rot. Bonds3

About N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide

N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide (PubChem CID 69140609) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide
PubChem CID69140609
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC NameN-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide
SMILESCC(=O)NCC1=CC2C(=CC(C)OCCN2c2ccccc2)C=C1
InChIInChI=1S/C20H24N2O2/c1-15-12-18-9-8-17(14-21-16(2)23)13-20(18)22(10-11-24-15)19-6-4-3-5-7-19/h3-9,12-13,15,20H,10-11,14H2,1-2H3,(H,21,23)
InChIKeyDPVXIFIXHGZVAD-UHFFFAOYSA-N
XLogP2.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide?
The IUPAC name of N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide (CID 69140609) is N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide.
What is the SMILES notation for N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide?
The canonical SMILES for N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide is CC(=O)NCC1=CC2C(=CC(C)OCCN2c2ccccc2)C=C1.
What is the InChIKey of N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide?
The InChIKey is DPVXIFIXHGZVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-15-12-18-9-8-17(14-21-16(2)23)13-20(18)22(10-11-24-15)19-6-4-3-5-7-19/h3-9,12-13,15,20H,10-11,14H2,1-2H3,(H,21,23).
What are the key properties of N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide?
N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide has a molecular weight of 324.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide is sourced from PubChem (CID 69140609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).