N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide

C40H48N4O4 — CID 158269004

IUPACN-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)CC(C)OCCN2c1ccccc1.CC(=O)NCc1ccc2c(c1)N(c1ccccc1)CCOC(C)C2
InChIInChI=1S/2C20H24N2O2/c1-15-12-18-13-17(14-21-16(2)23)8-9-20(18)22(10-11-24-15)19-6-4-3-5-7-19;1-15-12-18-9-8-17(14-21-16(2)23)13-20(18)22(10-11-24-15)19-6-4-3-5-7-19/h2*3-9,13,15H,10-12,14H2,1-2H3,(H,21,23)
InChIKeyGIULRSQSMGNQBR-UHFFFAOYSA-N
MW648.85 g/mol
LogP6.84
Rot. Bonds6

About N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide

N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide (PubChem CID 158269004) has the molecular formula C40H48N4O4 and a molecular weight of 648.85 g/mol. Its IUPAC name is N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide
PubChem CID158269004
Molecular FormulaC40H48N4O4
Molecular Weight648.85 g/mol
Exact Mass648.37
IUPAC NameN-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide
SMILESCC(=O)NCc1ccc2c(c1)CC(C)OCCN2c1ccccc1.CC(=O)NCc1ccc2c(c1)N(c1ccccc1)CCOC(C)C2
InChIInChI=1S/2C20H24N2O2/c1-15-12-18-13-17(14-21-16(2)23)8-9-20(18)22(10-11-24-15)19-6-4-3-5-7-19;1-15-12-18-9-8-17(14-21-16(2)23)13-20(18)22(10-11-24-15)19-6-4-3-5-7-19/h2*3-9,13,15H,10-12,14H2,1-2H3,(H,21,23)
InChIKeyGIULRSQSMGNQBR-UHFFFAOYSA-N
XLogP6.84
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-1,8-diphenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
CID 68840093
N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-8-yl)methyl]acetamide
CID 58592489
9-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
CID 68840094
1-(3-methoxyphenyl)-5-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
CID 69333373
(2S)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-phenylmorpholine-4-carboxamide
CID 94722788
9-isocyano-5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;N-[(5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocin-9-yl)methyl]acetamide
CID 157266926
1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-phenylurea
CID 60586672
1-[(1-benzoyl-2-methyl-2,3-dihydroindol-6-yl)methyl]-3-methylurea
CID 53099625
N-[[(2S)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-2-phenylacetamide
CID 95081623
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]acetamide
CID 110783694
N-[(4-phenylmorpholin-2-yl)methyl]acetamide
CID 70790066
N-[(5-methyl-1-phenyl-2,3,5,10a-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide
CID 69140609

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide?
The IUPAC name of N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide (CID 158269004) is N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide.
What is the SMILES notation for N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide?
The canonical SMILES for N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide is CC(=O)NCc1ccc2c(c1)CC(C)OCCN2c1ccccc1.CC(=O)NCc1ccc2c(c1)N(c1ccccc1)CCOC(C)C2.
What is the InChIKey of N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide?
The InChIKey is GIULRSQSMGNQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N2O2/c1-15-12-18-13-17(14-21-16(2)23)8-9-20(18)22(10-11-24-15)19-6-4-3-5-7-19;1-15-12-18-9-8-17(14-21-16(2)23)13-20(18)22(10-11-24-15)19-6-4-3-5-7-19/h2*3-9,13,15H,10-12,14H2,1-2H3,(H,21,23).
What are the key properties of N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide?
N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide has a molecular weight of 648.85 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-8-yl)methyl]acetamide;N-[(5-methyl-1-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocin-9-yl)methyl]acetamide is sourced from PubChem (CID 158269004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).