methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide

C14H30IN3O2 — CID 111150591

IUPACmethyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
SMILESCCCCN/C(=N/CCCCCC(=O)OC)NCC.I
InChIInChI=1S/C14H29N3O2.HI/c1-4-6-11-16-14(15-5-2)17-12-9-7-8-10-13(18)19-3;/h4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyDRJKKLARRDYYAG-UHFFFAOYSA-N
MW399.32 g/mol
LogP2.69
Rot. Bonds10

About methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide

methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide (PubChem CID 111150591) has the molecular formula C14H30IN3O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
PubChem CID111150591
Molecular FormulaC14H30IN3O2
Molecular Weight399.32 g/mol
Exact Mass399.14
IUPAC Namemethyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
SMILESCCCCN/C(=N/CCCCCC(=O)OC)NCC.I
InChIInChI=1S/C14H29N3O2.HI/c1-4-6-11-16-14(15-5-2)17-12-9-7-8-10-13(18)19-3;/h4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyDRJKKLARRDYYAG-UHFFFAOYSA-N
XLogP2.69
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
CID 111238713
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide
CID 136921872
methyl 7-[[ethylamino-(prop-2-enylamino)methylidene]amino]heptanoate;hydroiodide
CID 136926037
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
CID 110965081
methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111691760
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate
CID 136922065
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
propan-2-yl 3-[(N-ethyl-N'-hexylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111161076

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide (CID 111150591) is methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide is CCCCN/C(=N/CCCCCC(=O)OC)NCC.I.
What is the InChIKey of methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide?
The InChIKey is DRJKKLARRDYYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2.HI/c1-4-6-11-16-14(15-5-2)17-12-9-7-8-10-13(18)19-3;/h4-12H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide?
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide has a molecular weight of 399.32 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111150591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).