ethane;2-[4-(methylamino)-5-oxohexyl]guanidine

C12H30N4O — CID 145328889

IUPACethane;2-[4-(methylamino)-5-oxohexyl]guanidine
SMILESCC.CC.CNC(CCCN=C(N)N)C(C)=O
InChIInChI=1S/C8H18N4O.2C2H6/c1-6(13)7(11-2)4-3-5-12-8(9)10;2*1-2/h7,11H,3-5H2,1-2H3,(H4,9,10,12);2*1-2H3
InChIKeyOIIHWWJBDXKGBS-UHFFFAOYSA-N
MW246.40 g/mol
LogP1.27
Rot. Bonds6

About ethane;2-[4-(methylamino)-5-oxohexyl]guanidine

ethane;2-[4-(methylamino)-5-oxohexyl]guanidine (PubChem CID 145328889) has the molecular formula C12H30N4O and a molecular weight of 246.40 g/mol. Its IUPAC name is ethane;2-[4-(methylamino)-5-oxohexyl]guanidine.

Molecular Properties

Compound Nameethane;2-[4-(methylamino)-5-oxohexyl]guanidine
PubChem CID145328889
Molecular FormulaC12H30N4O
Molecular Weight246.40 g/mol
Exact Mass246.24
IUPAC Nameethane;2-[4-(methylamino)-5-oxohexyl]guanidine
SMILESCC.CC.CNC(CCCN=C(N)N)C(C)=O
InChIInChI=1S/C8H18N4O.2C2H6/c1-6(13)7(11-2)4-3-5-12-8(9)10;2*1-2/h7,11H,3-5H2,1-2H3,(H4,9,10,12);2*1-2H3
InChIKeyOIIHWWJBDXKGBS-UHFFFAOYSA-N
XLogP1.27
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 51.27
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
2-[16-(methylamino)-17-oxooctadecyl]guanidine
CID 149014155
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide
CID 123295166
2-[4-(methylaminomethyl)-5-oxohexyl]guanidine
CID 89062827
(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-methylpentanamide
CID 174197575
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
ethane;2-(4-methylpentyl)guanidine
CID 170602256
2-[(4R)-4-(methylamino)pentyl]guanidine
CID 59032682
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(methylamino)-5-oxohexyl]guanidine?
The IUPAC name of ethane;2-[4-(methylamino)-5-oxohexyl]guanidine (CID 145328889) is ethane;2-[4-(methylamino)-5-oxohexyl]guanidine.
What is the SMILES notation for ethane;2-[4-(methylamino)-5-oxohexyl]guanidine?
The canonical SMILES for ethane;2-[4-(methylamino)-5-oxohexyl]guanidine is CC.CC.CNC(CCCN=C(N)N)C(C)=O.
What is the InChIKey of ethane;2-[4-(methylamino)-5-oxohexyl]guanidine?
The InChIKey is OIIHWWJBDXKGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O.2C2H6/c1-6(13)7(11-2)4-3-5-12-8(9)10;2*1-2/h7,11H,3-5H2,1-2H3,(H4,9,10,12);2*1-2H3.
What are the key properties of ethane;2-[4-(methylamino)-5-oxohexyl]guanidine?
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine has a molecular weight of 246.40 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(methylamino)-5-oxohexyl]guanidine is sourced from PubChem (CID 145328889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).