2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide

C23H42N2O4 — CID 124856388

IUPAC2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide
SMILESC[C@@H]1CCC[C@H](OCC(=O)NCCCCN(C)C(=O)CO[C@H]2CCC[C@@H](C)C2)C1
InChIInChI=1S/C23H42N2O4/c1-18-8-6-10-20(14-18)28-16-22(26)24-12-4-5-13-25(3)23(27)17-29-21-11-7-9-19(2)15-21/h18-21H,4-17H2,1-3H3,(H,24,26)/t18-,19-,20+,21+/m1/s1
InChIKeyKCTYKTUAQBKKBX-CGXNFDGLSA-N
MW410.60 g/mol
LogP3.53
Rot. Bonds11

About 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide

2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide (PubChem CID 124856388) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide
PubChem CID124856388
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Name2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide
SMILESC[C@@H]1CCC[C@H](OCC(=O)NCCCCN(C)C(=O)CO[C@H]2CCC[C@@H](C)C2)C1
InChIInChI=1S/C23H42N2O4/c1-18-8-6-10-20(14-18)28-16-22(26)24-12-4-5-13-25(3)23(27)17-29-21-11-7-9-19(2)15-21/h18-21H,4-17H2,1-3H3,(H,24,26)/t18-,19-,20+,21+/m1/s1
InChIKeyKCTYKTUAQBKKBX-CGXNFDGLSA-N
XLogP3.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]pentanoic acid
CID 97234393
N-(2-acetamidoethyl)-2-[(1S,3R)-3-methylcyclohexyl]oxyacetamide
CID 97023264
2-[2-[heptyl(methyl)amino]-2-oxoethoxy]-N-[4-[[2-[2-[heptyl(methyl)amino]-2-oxoethoxy]acetyl]amino]butyl]acetamide
CID 546525
2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 96531899
N-(3-aminopropyl)-2-cyclohexyloxy-N-methylacetamide
CID 43253953
3-[[2-(3-methylcyclohexyl)oxyacetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212443
N-methyl-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[(1S,2S)-2-methylsulfonylcyclopentyl]acetamide
CID 124856790
N-ethyl-N-(3-methylbutan-2-yl)-2-(3-methylcyclohexyl)oxyacetamide
CID 86941609
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-(3-methylcyclohexyl)oxyacetamide
CID 111450960
N-cyclopentyl-2-[[2-(3-methylcyclohexyl)oxyacetyl]amino]propanamide
CID 75371129
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(3-methylcyclohexyl)oxyacetamide
CID 111596559
1-cyclohexyl-2-(3-methylcyclohexyl)oxyethanone
CID 104751838

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide?
The IUPAC name of 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide (CID 124856388) is 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide.
What is the SMILES notation for 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide?
The canonical SMILES for 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide is C[C@@H]1CCC[C@H](OCC(=O)NCCCCN(C)C(=O)CO[C@H]2CCC[C@@H](C)C2)C1.
What is the InChIKey of 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide?
The InChIKey is KCTYKTUAQBKKBX-CGXNFDGLSA-N. The full InChI is InChI=1S/C23H42N2O4/c1-18-8-6-10-20(14-18)28-16-22(26)24-12-4-5-13-25(3)23(27)17-29-21-11-7-9-19(2)15-21/h18-21H,4-17H2,1-3H3,(H,24,26)/t18-,19-,20+,21+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide?
2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide has a molecular weight of 410.60 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[4-[methyl-[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]butyl]acetamide is sourced from PubChem (CID 124856388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).