4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide

C25H31N3O4 — CID 124743816

IUPAC4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1N(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H31N3O4/c1-16-4-3-5-21(17(16)2)28(13-18-6-11-22-23(12-18)32-15-31-22)14-24(29)27-20-9-7-19(8-10-20)25(26)30/h6-12,16-17,21H,3-5,13-15H2,1-2H3,(H2,26,30)(H,27,29)/t16-,17+,21-/m1/s1
InChIKeyZFEVUIHAYNXJLX-LLGFUMIMSA-N
MW437.54 g/mol
LogP3.78
Rot. Bonds7

About 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide

4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide (PubChem CID 124743816) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide
PubChem CID124743816
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1N(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H31N3O4/c1-16-4-3-5-21(17(16)2)28(13-18-6-11-22-23(12-18)32-15-31-22)14-24(29)27-20-9-7-19(8-10-20)25(26)30/h6-12,16-17,21H,3-5,13-15H2,1-2H3,(H2,26,30)(H,27,29)/t16-,17+,21-/m1/s1
InChIKeyZFEVUIHAYNXJLX-LLGFUMIMSA-N
XLogP3.78
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide
CID 8746036
N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide
CID 23825297
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid
CID 17401843
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
1-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 124853194
1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 95762529
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
CID 98104576
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(4-ethylphenyl)acetamide
CID 113151399
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8747426
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide
CID 113163288
3-[[2-[(4-carbamoylphenyl)methyl-cyclopropylamino]acetyl]amino]-N-methylbenzamide
CID 46568152

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide (CID 124743816) is 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide is C[C@H]1[C@H](C)CCC[C@H]1N(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide?
The InChIKey is ZFEVUIHAYNXJLX-LLGFUMIMSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-16-4-3-5-21(17(16)2)28(13-18-6-11-22-23(12-18)32-15-31-22)14-24(29)27-20-9-7-19(8-10-20)25(26)30/h6-12,16-17,21H,3-5,13-15H2,1-2H3,(H2,26,30)(H,27,29)/t16-,17+,21-/m1/s1.
What are the key properties of 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide?
4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide has a molecular weight of 437.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide is sourced from PubChem (CID 124743816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).