2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide

C21H37N3O3 — CID 38027078

IUPAC2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN2CCOCC2)C[C@H]1C(C)C
InChIInChI=1S/C21H37N3O3/c1-15(2)20-12-18(16(3)11-19(20)14-23-17(4)25)13-21(26)22-5-6-24-7-9-27-10-8-24/h11,15,18-20H,5-10,12-14H2,1-4H3,(H,22,26)(H,23,25)/t18-,19-,20-/m0/s1
InChIKeyCGEONKUMQKMFQR-UFYCRDLUSA-N
MW379.55 g/mol
LogP1.82
Rot. Bonds8

About 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 38027078) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID38027078
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN2CCOCC2)C[C@H]1C(C)C
InChIInChI=1S/C21H37N3O3/c1-15(2)20-12-18(16(3)11-19(20)14-23-17(4)25)13-21(26)22-5-6-24-7-9-27-10-8-24/h11,15,18-20H,5-10,12-14H2,1-4H3,(H,22,26)(H,23,25)/t18-,19-,20-/m0/s1
InChIKeyCGEONKUMQKMFQR-UFYCRDLUSA-N
XLogP1.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2-morpholin-4-ylethyl)octadec-9-enamide
CID 169211001
Morpholine, 4-(2-(4-(2-methylpropyl)-1-cyclohexen-1-yl)-1-oxobutyl)-
CID 214706
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 38027444
2-[(1S,4S,6S)-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
CID 38029860
N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
CID 38027689
1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea
CID 38026875
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]cyclopropanecarboxamide
CID 38026946
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 38027078) is 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide is CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN2CCOCC2)C[C@H]1C(C)C.
What is the InChIKey of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is CGEONKUMQKMFQR-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-15(2)20-12-18(16(3)11-19(20)14-23-17(4)25)13-21(26)22-5-6-24-7-9-27-10-8-24/h11,15,18-20H,5-10,12-14H2,1-4H3,(H,22,26)(H,23,25)/t18-,19-,20-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 379.55 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 38027078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).