methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate

C13H28N4O — CID 176526029

IUPACmethyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate
SMILES[H]/N=C(\C)NCCCCC(N)/C(=N/CCCC)OC
InChIInChI=1S/C13H28N4O/c1-4-5-9-17-13(18-3)12(15)8-6-7-10-16-11(2)14/h12H,4-10,15H2,1-3H3,(H2,14,16)/b17-13-
InChIKeyDLHQQLFPTDFKJJ-LGMDPLHJSA-N
MW256.39 g/mol
LogP1.92
Rot. Bonds9

About methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate

methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate (PubChem CID 176526029) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate.

Molecular Properties

Compound Namemethyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate
PubChem CID176526029
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Namemethyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate
SMILES[H]/N=C(\C)NCCCCC(N)/C(=N/CCCC)OC
InChIInChI=1S/C13H28N4O/c1-4-5-9-17-13(18-3)12(15)8-6-7-10-16-11(2)14/h12H,4-10,15H2,1-3H3,(H2,14,16)/b17-13-
InChIKeyDLHQQLFPTDFKJJ-LGMDPLHJSA-N
XLogP1.92
TPSA83.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
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

(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate
CID 160746764
2-amino-N-hexylhexanamide
CID 60852762
(2S)-2-amino-6-[(1-amino-2-nitroethylidene)amino]-N-hexylhexanamide
CID 160510004
methyl 5-amino-6-(1-aminoethylideneamino)-N-butylhexanimidate
CID 57203119
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
(2S)-2-amino-6-(butoxycarbonylamino)hexanoic acid
CID 87110620
(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanamide
CID 141439784
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
methyl 2,7-diamino-7-iminoheptanoate
CID 58214559

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate?
The IUPAC name of methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate (CID 176526029) is methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate.
What is the SMILES notation for methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate?
The canonical SMILES for methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate is [H]/N=C(\C)NCCCCC(N)/C(=N/CCCC)OC.
What is the InChIKey of methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate?
The InChIKey is DLHQQLFPTDFKJJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C13H28N4O/c1-4-5-9-17-13(18-3)12(15)8-6-7-10-16-11(2)14/h12H,4-10,15H2,1-3H3,(H2,14,16)/b17-13-.
What are the key properties of methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate?
methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate has a molecular weight of 256.39 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-N-butyl-6-(ethanimidoylamino)hexanimidate is sourced from PubChem (CID 176526029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).