2-[4-(methylaminomethyl)-5-oxohexyl]guanidine

C9H20N4O — CID 89062827

IUPAC2-[4-(methylaminomethyl)-5-oxohexyl]guanidine
SMILESCNCC(CCCN=C(N)N)C(C)=O
InChIInChI=1S/C9H20N4O/c1-7(14)8(6-12-2)4-3-5-13-9(10)11/h8,12H,3-6H2,1-2H3,(H4,10,11,13)
InChIKeyVTESRZOCKURCFK-UHFFFAOYSA-N
MW200.29 g/mol
LogP-0.54
Rot. Bonds7

About 2-[4-(methylaminomethyl)-5-oxohexyl]guanidine

2-[4-(methylaminomethyl)-5-oxohexyl]guanidine (PubChem CID 89062827) has the molecular formula C9H20N4O and a molecular weight of 200.29 g/mol. Its IUPAC name is 2-[4-(methylaminomethyl)-5-oxohexyl]guanidine.

Molecular Properties

Compound Name2-[4-(methylaminomethyl)-5-oxohexyl]guanidine
PubChem CID89062827
Molecular FormulaC9H20N4O
Molecular Weight200.29 g/mol
Exact Mass200.16
IUPAC Name2-[4-(methylaminomethyl)-5-oxohexyl]guanidine
SMILESCNCC(CCCN=C(N)N)C(C)=O
InChIInChI=1S/C9H20N4O/c1-7(14)8(6-12-2)4-3-5-13-9(10)11/h8,12H,3-6H2,1-2H3,(H4,10,11,13)
InChIKeyVTESRZOCKURCFK-UHFFFAOYSA-N
XLogP-0.54
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate
CID 159829836
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
2-[16-(methylamino)-17-oxooctadecyl]guanidine
CID 149014155
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
2-[3-(aminomethylideneamino)propyl]-8-(diaminomethylideneamino)-N-methyl-4-oxooctanamide
CID 142298326
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175772240
ethane;2-(4-methylpentyl)guanidine
CID 170602256
2-[(4R)-4-(methylamino)pentyl]guanidine
CID 59032682

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylaminomethyl)-5-oxohexyl]guanidine?
The IUPAC name of 2-[4-(methylaminomethyl)-5-oxohexyl]guanidine (CID 89062827) is 2-[4-(methylaminomethyl)-5-oxohexyl]guanidine.
What is the SMILES notation for 2-[4-(methylaminomethyl)-5-oxohexyl]guanidine?
The canonical SMILES for 2-[4-(methylaminomethyl)-5-oxohexyl]guanidine is CNCC(CCCN=C(N)N)C(C)=O.
What is the InChIKey of 2-[4-(methylaminomethyl)-5-oxohexyl]guanidine?
The InChIKey is VTESRZOCKURCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O/c1-7(14)8(6-12-2)4-3-5-13-9(10)11/h8,12H,3-6H2,1-2H3,(H4,10,11,13).
What are the key properties of 2-[4-(methylaminomethyl)-5-oxohexyl]guanidine?
2-[4-(methylaminomethyl)-5-oxohexyl]guanidine has a molecular weight of 200.29 g/mol, XLogP of -0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylaminomethyl)-5-oxohexyl]guanidine is sourced from PubChem (CID 89062827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).