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

C25H45N3O3 — CID 38027098

IUPAC3,3-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
SMILESCC1=C[C@@H](CNC(=O)CC(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1
InChIInChI=1S/C25H45N3O3/c1-18(2)22-14-20(15-23(29)26-7-8-28-9-11-31-12-10-28)19(3)13-21(22)17-27-24(30)16-25(4,5)6/h13,18,20-22H,7-12,14-17H2,1-6H3,(H,26,29)(H,27,30)/t20-,21-,22-/m0/s1
InChIKeyFUEVHGALABADQL-FKBYEOEOSA-N
MW435.65 g/mol
LogP3.23
Rot. Bonds9

About 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

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 (PubChem CID 38027098) has the molecular formula C25H45N3O3 and a molecular weight of 435.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID38027098
Molecular FormulaC25H45N3O3
Molecular Weight435.65 g/mol
Exact Mass435.35
IUPAC Name3,3-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
SMILESCC1=C[C@@H](CNC(=O)CC(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1
InChIInChI=1S/C25H45N3O3/c1-18(2)22-14-20(15-23(29)26-7-8-28-9-11-31-12-10-28)19(3)13-21(22)17-27-24(30)16-25(4,5)6/h13,18,20-22H,7-12,14-17H2,1-6H3,(H,26,29)(H,27,30)/t20-,21-,22-/m0/s1
InChIKeyFUEVHGALABADQL-FKBYEOEOSA-N
XLogP3.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.65
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[(4-methoxyphenyl)carbamoylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 38027036
3,3-dimethyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 2225348
2-methyl-4-(2-morpholin-4-ylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 43529638
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-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
CID 30899995
2-(3,4-dihydro-2H-chromen-4-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 110680430
2-[3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 74579750
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 110766797
1-[(4-tert-butylphenyl)methyl]-N,N,6-trimethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-2-oxo-3,4-dihydropyridine-5-carboxamide
CID 46904917
2-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489808
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 94027153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C[C@@H](CNC(=O)CC(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1.
What is the InChIKey of 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?
The InChIKey is FUEVHGALABADQL-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H45N3O3/c1-18(2)22-14-20(15-23(29)26-7-8-28-9-11-31-12-10-28)19(3)13-21(22)17-27-24(30)16-25(4,5)6/h13,18,20-22H,7-12,14-17H2,1-6H3,(H,26,29)(H,27,30)/t20-,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 435.65 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 38027098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).