N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide

C19H33N3O2 — CID 91336165

IUPACN-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide
SMILESCC(C)CCCC(=O)NCCCC(=O)N1CCN[C@@H]2CCCC=C21
InChIInChI=1S/C19H33N3O2/c1-15(2)7-5-10-18(23)21-12-6-11-19(24)22-14-13-20-16-8-3-4-9-17(16)22/h9,15-16,20H,3-8,10-14H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyCVUNZVJNGQUQBL-MRXNPFEDSA-N
MW335.49 g/mol
LogP2.58
Rot. Bonds8

About N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide

N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide (PubChem CID 91336165) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide.

Molecular Properties

Compound NameN-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide
PubChem CID91336165
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC NameN-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide
SMILESCC(C)CCCC(=O)NCCCC(=O)N1CCN[C@@H]2CCCC=C21
InChIInChI=1S/C19H33N3O2/c1-15(2)7-5-10-18(23)21-12-6-11-19(24)22-14-13-20-16-8-3-4-9-17(16)22/h9,15-16,20H,3-8,10-14H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyCVUNZVJNGQUQBL-MRXNPFEDSA-N
XLogP2.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6E,10E)-N-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trienamide
CID 21298051
N-(1-ethylpiperidin-3-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trienamide
CID 54348362
cobalt;N-[(2S)-3,3-dimethyl-1-[methyl-[(3S)-2-methylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 59234467
N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide
CID 66795007
N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclohexylacetamide
CID 66795016
N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclopentylpropanamide
CID 66795113
N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1,4-dimethylpiperidine-2-carboxamide
CID 68053673
(6R,6aR)-1-(6-piperidin-1-ylhexanoyl)-6-propyl-2,4,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-5-one
CID 69842391
(2S,3R)-3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-methyl-2-propylhexanamide
CID 69975879
(2S,3R)-3-(3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carbonyl)-5-methyl-2-propylhexanamide
CID 69977283
N-[(4E)-4-(2,3-diaminopropylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-ethylpropanamide
CID 70989801
N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 71099020

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide?
The IUPAC name of N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide (CID 91336165) is N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide.
What is the SMILES notation for N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide?
The canonical SMILES for N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide is CC(C)CCCC(=O)NCCCC(=O)N1CCN[C@@H]2CCCC=C21.
What is the InChIKey of N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide?
The InChIKey is CVUNZVJNGQUQBL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-15(2)7-5-10-18(23)21-12-6-11-19(24)22-14-13-20-16-8-3-4-9-17(16)22/h9,15-16,20H,3-8,10-14H2,1-2H3,(H,21,23)/t16-/m1/s1.
What are the key properties of N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide?
N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide has a molecular weight of 335.49 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR)-3,4,4a,5,6,7-hexahydro-2H-quinoxalin-1-yl]-4-oxobutyl]-5-methylhexanamide is sourced from PubChem (CID 91336165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).