2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane

C25H55N9O3 — CID 158049134

IUPAC2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane
SMILESC.CC(C)C(=O)C(C)CN=C(N)N.CC(C)C(=O)[C@@H](C)CN=C(N)N.CC(C)C(=O)[C@H](C)CN=C(N)N
InChIInChI=1S/3C8H17N3O.CH4/c3*1-5(2)7(12)6(3)4-11-8(9)10;/h3*5-6H,4H2,1-3H3,(H4,9,10,11);1H4/t2*6-;;/m10../s1
InChIKeyFJGPLFBESJPOME-MWAZYUBFSA-N
MW529.78 g/mol
LogP1.00
Rot. Bonds12

About 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane

2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane (PubChem CID 158049134) has the molecular formula C25H55N9O3 and a molecular weight of 529.78 g/mol. Its IUPAC name is 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane.

Molecular Properties

Compound Name2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane
PubChem CID158049134
Molecular FormulaC25H55N9O3
Molecular Weight529.78 g/mol
Exact Mass529.44
IUPAC Name2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane
SMILESC.CC(C)C(=O)C(C)CN=C(N)N.CC(C)C(=O)[C@@H](C)CN=C(N)N.CC(C)C(=O)[C@H](C)CN=C(N)N
InChIInChI=1S/3C8H17N3O.CH4/c3*1-5(2)7(12)6(3)4-11-8(9)10;/h3*5-6H,4H2,1-3H3,(H4,9,10,11);1H4/t2*6-;;/m10../s1
InChIKeyFJGPLFBESJPOME-MWAZYUBFSA-N
XLogP1.00
TPSA244.41 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.78
LogP ≤ 51.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(diaminomethylideneamino)-2-methylpropanoic acid;ethane;methane;N-methylmethanamine
CID 160941583
2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine;2-(2-amino-4-methyl-3-oxopentyl)guanidine;1,2-diamino-4-methylpentan-3-one;(2R)-1,2-diamino-4-methylpentan-3-one;(2S)-1,2-diamino-4-methylpentan-3-one
CID 161412599
2-[(4R)-4-amino-6-methyl-5-oxoheptyl]guanidine;2-[(4S)-4-amino-6-methyl-5-oxoheptyl]guanidine;2-[(3R)-3-amino-5-methyl-4-oxohexyl]guanidine;2-[(3S)-3-amino-5-methyl-4-oxohexyl]guanidine;2-[(2S)-2-amino-4-methyl-3-oxopentyl]guanidine;2-[(2R)-2-amino-4-methyl-3-oxopentyl]guanidine
CID 160566673
3-(diaminomethylideneamino)-2-(methylamino)-N-(3-oxobutan-2-yl)propanamide
CID 54445418
2-[(4S)-1-(diaminomethylideneamino)-6-methyl-5-oxoheptan-4-yl]guanidine
CID 153423260
(2S)-2-amino-3-(diaminomethylideneamino)propanamide
CID 149104160
2-(3,5-diamino-4-oxohexyl)guanidine
CID 91251591
2-(2-propan-2-ylsulfanylpropyl)guanidine
CID 144608807
2,4-dimethyl-1-methylsulfanylpentan-3-one
CID 59753274
(2R)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
CID 90787116
(4R)-2,4-dimethylheptan-3-one
CID 6999069
ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate
CID 22840792

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane?
The IUPAC name of 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane (CID 158049134) is 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane.
What is the SMILES notation for 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane?
The canonical SMILES for 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane is C.CC(C)C(=O)C(C)CN=C(N)N.CC(C)C(=O)[C@@H](C)CN=C(N)N.CC(C)C(=O)[C@H](C)CN=C(N)N.
What is the InChIKey of 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane?
The InChIKey is FJGPLFBESJPOME-MWAZYUBFSA-N. The full InChI is InChI=1S/3C8H17N3O.CH4/c3*1-5(2)7(12)6(3)4-11-8(9)10;/h3*5-6H,4H2,1-3H3,(H4,9,10,11);1H4/t2*6-;;/m10../s1.
What are the key properties of 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane?
2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane has a molecular weight of 529.78 g/mol, XLogP of 1.00, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,4-dimethyl-3-oxopentyl]guanidine;2-[(2R)-2,4-dimethyl-3-oxopentyl]guanidine;2-(2,4-dimethyl-3-oxopentyl)guanidine;methane is sourced from PubChem (CID 158049134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).