1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one

C18H25N3O — CID 123729036

IUPAC1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one
SMILES[H]/N=C1\C(Cc2ccccc2)=NCCN1C(=O)C(C)CCCC
InChIInChI=1S/C18H25N3O/c1-3-4-8-14(2)18(22)21-12-11-20-16(17(21)19)13-15-9-6-5-7-10-15/h5-7,9-10,14,19H,3-4,8,11-13H2,1-2H3/b19-17+
InChIKeySLUHKAYWWCXKKE-HTXNQAPBSA-N
MW299.42 g/mol
LogP3.32
Rot. Bonds6

About 1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one

1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one (PubChem CID 123729036) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one.

Molecular Properties

Compound Name1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one
PubChem CID123729036
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one
SMILES[H]/N=C1\C(Cc2ccccc2)=NCCN1C(=O)C(C)CCCC
InChIInChI=1S/C18H25N3O/c1-3-4-8-14(2)18(22)21-12-11-20-16(17(21)19)13-15-9-6-5-7-10-15/h5-7,9-10,14,19H,3-4,8,11-13H2,1-2H3/b19-17+
InChIKeySLUHKAYWWCXKKE-HTXNQAPBSA-N
XLogP3.32
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 120705864
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CID 4745475
1-(2-benzyl-4,5-dihydroimidazol-1-yl)-2-phenylethanone
CID 3423222
6-amino-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)heptan-1-one
CID 65291095
4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
(2S)-2,5-dimethyl-1-phenyldecan-4-one
CID 58389351
2-methyl-1-[4-(2-methylphenyl)piperidin-1-yl]hexan-1-one
CID 153400679
hexan-2-ylsulfonylmethylbenzene
CID 155261825
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-2-methylpentan-1-one
CID 82705400

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one?
The IUPAC name of 1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one (CID 123729036) is 1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one.
What is the SMILES notation for 1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one?
The canonical SMILES for 1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one is [H]/N=C1\C(Cc2ccccc2)=NCCN1C(=O)C(C)CCCC.
What is the InChIKey of 1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one?
The InChIKey is SLUHKAYWWCXKKE-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H25N3O/c1-3-4-8-14(2)18(22)21-12-11-20-16(17(21)19)13-15-9-6-5-7-10-15/h5-7,9-10,14,19H,3-4,8,11-13H2,1-2H3/b19-17+.
What are the key properties of 1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one?
1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one has a molecular weight of 299.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-6-imino-2,3-dihydropyrazin-1-yl)-2-methylhexan-1-one is sourced from PubChem (CID 123729036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).