N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide

C30H33N3O2 — CID 123332144

IUPACN-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide
SMILESCc1nc2ccc(-c3ccc4c(c3)CC(C)C(CC(=O)N(C)Cc3ccccc3)CCO4)cc2[nH]1
InChIInChI=1S/C30H33N3O2/c1-20-15-26-16-24(25-9-11-27-28(17-25)32-21(2)31-27)10-12-29(26)35-14-13-23(20)18-30(34)33(3)19-22-7-5-4-6-8-22/h4-12,16-17,20,23H,13-15,18-19H2,1-3H3,(H,31,32)
InChIKeyCRPCYEJCXCYFGL-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.16
Rot. Bonds5

About N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide

N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide (PubChem CID 123332144) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide
PubChem CID123332144
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC NameN-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide
SMILESCc1nc2ccc(-c3ccc4c(c3)CC(C)C(CC(=O)N(C)Cc3ccccc3)CCO4)cc2[nH]1
InChIInChI=1S/C30H33N3O2/c1-20-15-26-16-24(25-9-11-27-28(17-25)32-21(2)31-27)10-12-29(26)35-14-13-23(20)18-30(34)33(3)19-22-7-5-4-6-8-22/h4-12,16-17,20,23H,13-15,18-19H2,1-3H3,(H,31,32)
InChIKeyCRPCYEJCXCYFGL-UHFFFAOYSA-N
XLogP6.16
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide with MolForge

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Related Compounds

1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91424819
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91041389
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91360022
1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91413538
3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one
CID 123648562
6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline
CID 91576055
2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
CID 91256833
4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine
CID 123742855
2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
CID 90704749
1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone
CID 70215135
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
CID 91221100

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide (CID 123332144) is N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide is Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(CC(=O)N(C)Cc3ccccc3)CCO4)cc2[nH]1.
What is the InChIKey of N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide?
The InChIKey is CRPCYEJCXCYFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-20-15-26-16-24(25-9-11-27-28(17-25)32-21(2)31-27)10-12-29(26)35-14-13-23(20)18-30(34)33(3)19-22-7-5-4-6-8-22/h4-12,16-17,20,23H,13-15,18-19H2,1-3H3,(H,31,32).
What are the key properties of N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide?
N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide has a molecular weight of 467.61 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide is sourced from PubChem (CID 123332144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).