ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide

C17H36IN3O2 — CID 111160147

IUPACethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCCCCN(C)/C(=N\CCCCCCC(=O)OCC)NCC.I
InChIInChI=1S/C17H35N3O2.HI/c1-5-8-15-20(4)17(18-6-2)19-14-12-10-9-11-13-16(21)22-7-3;/h5-15H2,1-4H3,(H,18,19);1H
InChIKeyLRXXXCXUUANCOX-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.82
Rot. Bonds12

About ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide

ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide (PubChem CID 111160147) has the molecular formula C17H36IN3O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
PubChem CID111160147
Molecular FormulaC17H36IN3O2
Molecular Weight441.40 g/mol
Exact Mass441.19
IUPAC Nameethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
SMILESCCCCN(C)/C(=N\CCCCCCC(=O)OCC)NCC.I
InChIInChI=1S/C17H35N3O2.HI/c1-5-8-15-20(4)17(18-6-2)19-14-12-10-9-11-13-16(21)22-7-3;/h5-15H2,1-4H3,(H,18,19);1H
InChIKeyLRXXXCXUUANCOX-UHFFFAOYSA-N
XLogP3.82
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
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-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111158696
1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111158413
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
ethyl 4-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butanoate
CID 111275379
ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111651021
1-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221
methyl 5-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]pentanoate;hydroiodide
CID 111288874
ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate
CID 111286057
ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate
CID 111651022
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111159466
1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine
CID 111160280
ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate
CID 136921989

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide (CID 111160147) is ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide is CCCCN(C)/C(=N\CCCCCCC(=O)OCC)NCC.I.
What is the InChIKey of ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
The InChIKey is LRXXXCXUUANCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2.HI/c1-5-8-15-20(4)17(18-6-2)19-14-12-10-9-11-13-16(21)22-7-3;/h5-15H2,1-4H3,(H,18,19);1H.
What are the key properties of ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide?
ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide has a molecular weight of 441.40 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111160147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).