N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide

C23H40N2O3 — CID 38027684

IUPACN-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
SMILESCOCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CCCCC2)C=C1C
InChIInChI=1S/C23H40N2O3/c1-16(2)21-13-19(14-22(26)24-10-11-28-4)17(3)12-20(21)15-25-23(27)18-8-6-5-7-9-18/h12,16,18-21H,5-11,13-15H2,1-4H3,(H,24,26)(H,25,27)/t19-,20-,21-/m0/s1
InChIKeySYCFVIPEHUKRFT-ACRUOGEOSA-N
MW392.58 g/mol
LogP3.69
Rot. Bonds9

About N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide

N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide (PubChem CID 38027684) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
PubChem CID38027684
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC NameN-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
SMILESCOCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CCCCC2)C=C1C
InChIInChI=1S/C23H40N2O3/c1-16(2)21-13-19(14-22(26)24-10-11-28-4)17(3)12-20(21)15-25-23(27)18-8-6-5-7-9-18/h12,16,18-21H,5-11,13-15H2,1-4H3,(H,24,26)(H,25,27)/t19-,20-,21-/m0/s1
InChIKeySYCFVIPEHUKRFT-ACRUOGEOSA-N
XLogP3.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide with MolForge

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Related Compounds

1-Cyclohexene-1-acetamide, 4-cyclohexyl-N-ethyl-alpha-methyl-
CID 206764
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 38027444
N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
CID 38027689
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 38026924
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 38026967
2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 38027013
N-cyclopentyl-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027334
2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027622
2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027650
2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 38028035
N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
CID 38028190
N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 38028810

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide (CID 38027684) is N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide is COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CCCCC2)C=C1C.
What is the InChIKey of N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?
The InChIKey is SYCFVIPEHUKRFT-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-16(2)21-13-19(14-22(26)24-10-11-28-4)17(3)12-20(21)15-25-23(27)18-8-6-5-7-9-18/h12,16,18-21H,5-11,13-15H2,1-4H3,(H,24,26)(H,25,27)/t19-,20-,21-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide?
N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide has a molecular weight of 392.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 38027684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).