methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate

C13H28N4O — CID 57203119

IUPACmethyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate
SMILESCCCC/N=C(/CCCC(N)C/N=C(\C)N)OC
InChIInChI=1S/C13H28N4O/c1-4-5-9-16-13(18-3)8-6-7-12(15)10-17-11(2)14/h12H,4-10,15H2,1-3H3,(H2,14,17)/b16-13-
InChIKeyLWDATRKLZRSFBM-SSZFMOIBSA-N
MW256.39 g/mol
LogP1.71
Rot. Bonds9

About methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate

methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate (PubChem CID 57203119) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate.

Molecular Properties

Compound Namemethyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate
PubChem CID57203119
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Namemethyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate
SMILESCCCC/N=C(/CCCC(N)C/N=C(\C)N)OC
InChIInChI=1S/C13H28N4O/c1-4-5-9-16-13(18-3)8-6-7-12(15)10-17-11(2)14/h12H,4-10,15H2,1-3H3,(H2,14,17)/b16-13-
InChIKeyLWDATRKLZRSFBM-SSZFMOIBSA-N
XLogP1.71
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-butylethanimidamide;ethanol;hexane;propan-2-ol
CID 159292943
1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;hydrochloride
CID 18968508
methyl N-decylethanimidate
CID 51355250
2-(4-aminoheptyl)guanidine;dihydrochloride
CID 167727612
methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate
CID 176526029
methyl N-methylpentanimidate
CID 89172529
(3S)-3-amino-7-(1-aminoethylideneamino)heptanoic acid
CID 57253327
2-(2-ethylhexyl)-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110925196
2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride
CID 161021752
5-(1-aminoethylideneamino)-2-(methylamino)-N-propylpentanamide
CID 159082319
2-(2-decyltetradecyl)guanidine
CID 88879989
2-(2-octyldodecyl)guanidine
CID 139725194

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate?
The IUPAC name of methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate (CID 57203119) is methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate.
What is the SMILES notation for methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate?
The canonical SMILES for methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate is CCCC/N=C(/CCCC(N)C/N=C(\C)N)OC.
What is the InChIKey of methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate?
The InChIKey is LWDATRKLZRSFBM-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H28N4O/c1-4-5-9-16-13(18-3)8-6-7-12(15)10-17-11(2)14/h12H,4-10,15H2,1-3H3,(H2,14,17)/b16-13-.
What are the key properties of methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate?
methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate has a molecular weight of 256.39 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate is sourced from PubChem (CID 57203119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).