3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide

C21H36N2O4 — CID 38028132

IUPAC3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide
SMILESCOCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCOCC2)C[C@H]1C(C)C
InChIInChI=1S/C21H36N2O4/c1-15(2)19-12-17(13-21(25)23-6-9-27-10-7-23)16(3)11-18(19)14-22-20(24)5-8-26-4/h11,15,17-19H,5-10,12-14H2,1-4H3,(H,22,24)/t17-,18-,19-/m0/s1
InChIKeyYIYQIGUMTATPRP-FHWLQOOXSA-N
MW380.53 g/mol
LogP2.24
Rot. Bonds8

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

3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide (PubChem CID 38028132) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide
PubChem CID38028132
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide
SMILESCOCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCOCC2)C[C@H]1C(C)C
InChIInChI=1S/C21H36N2O4/c1-15(2)19-12-17(13-21(25)23-6-9-27-10-7-23)16(3)11-18(19)14-22-20(24)5-8-26-4/h11,15,17-19H,5-10,12-14H2,1-4H3,(H,22,24)/t17-,18-,19-/m0/s1
InChIKeyYIYQIGUMTATPRP-FHWLQOOXSA-N
XLogP2.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-methyl-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38028219
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-4-methoxybenzamide
CID 38026931
4-cyano-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzenesulfonamide
CID 38028098
3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 38027098
2-cyclohexyloxy-N-[[3-methyl-4-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 163169313
2-[(1S,4S,5S)-4-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 38027036
4-cyano-N-[[(1S,4S,6S)-3-methyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]benzamide
CID 38027105
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 38030209
1-(3-methoxyphenyl)-3-[[3-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]urea
CID 75131587
N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]morpholine-4-carboxamide
CID 78150114
ethyl 2-[(1S,4S,5S)-4-[[(4-cyanobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
CID 38029812
4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 71693105

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide?
The IUPAC name of 3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide (CID 38028132) is 3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide?
The canonical SMILES for 3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide is COCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCOCC2)C[C@H]1C(C)C.
What is the InChIKey of 3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide?
The InChIKey is YIYQIGUMTATPRP-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-15(2)19-12-17(13-21(25)23-6-9-27-10-7-23)16(3)11-18(19)14-22-20(24)5-8-26-4/h11,15,17-19H,5-10,12-14H2,1-4H3,(H,22,24)/t17-,18-,19-/m0/s1.
What are the key properties of 3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide?
3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide has a molecular weight of 380.53 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propanamide is sourced from PubChem (CID 38028132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).