methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate

C17H28N4O2 — CID 111194562

IUPACmethyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
SMILESCCN/C(=N\CCCCCC(=O)OC)NCCc1ccccn1
InChIInChI=1S/C17H28N4O2/c1-3-18-17(20-13-7-4-5-10-16(22)23-2)21-14-11-15-9-6-8-12-19-15/h6,8-9,12H,3-5,7,10-11,13-14H2,1-2H3,(H2,18,20,21)
InChIKeyHFMWRPYYPNRZOS-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.91
Rot. Bonds10

About methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate

methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate (PubChem CID 111194562) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
PubChem CID111194562
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Namemethyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
SMILESCCN/C(=N\CCCCCC(=O)OC)NCCc1ccccn1
InChIInChI=1S/C17H28N4O2/c1-3-18-17(20-13-7-4-5-10-16(22)23-2)21-14-11-15-9-6-8-12-19-15/h6,8-9,12H,3-5,7,10-11,13-14H2,1-2H3,(H2,18,20,21)
InChIKeyHFMWRPYYPNRZOS-UHFFFAOYSA-N
XLogP1.91
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.91
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

methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 110969981
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111194709
1-ethyl-2-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111781964
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
CID 111361106
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192314
methyl 6-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]hexanoate
CID 111170057
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111512013
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193842
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate
CID 110997171
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate?
The IUPAC name of methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate (CID 111194562) is methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate.
What is the SMILES notation for methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate?
The canonical SMILES for methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate is CCN/C(=N\CCCCCC(=O)OC)NCCc1ccccn1.
What is the InChIKey of methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate?
The InChIKey is HFMWRPYYPNRZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-3-18-17(20-13-7-4-5-10-16(22)23-2)21-14-11-15-9-6-8-12-19-15/h6,8-9,12H,3-5,7,10-11,13-14H2,1-2H3,(H2,18,20,21).
What are the key properties of methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate?
methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate has a molecular weight of 320.44 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate is sourced from PubChem (CID 111194562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).