ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate

C17H33N3O2 — CID 110992531

IUPACethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OCC)NC1CCCC1
InChIInChI=1S/C17H33N3O2/c1-3-18-17(20-15-11-8-9-12-15)19-14-10-6-5-7-13-16(21)22-4-2/h15H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyLIHPNXNKANUSMH-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.00
Rot. Bonds10

About ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate

ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate (PubChem CID 110992531) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
PubChem CID110992531
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nameethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OCC)NC1CCCC1
InChIInChI=1S/C17H33N3O2/c1-3-18-17(20-15-11-8-9-12-15)19-14-10-6-5-7-13-16(21)22-4-2/h15H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyLIHPNXNKANUSMH-UHFFFAOYSA-N
XLogP3.00
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.00
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'}

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Related Compounds

methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
tert-butyl 7-[[(cyclopropylamino)-(ethylamino)methylidene]amino]heptanoate
CID 111826537
ethyl 4-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]butanoate
CID 111143404
ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110992528
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
1-cyclohexyl-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 110957459
ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate
CID 136921989
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933
methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
CID 111316336
methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
CID 111017678
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
propan-2-yl 3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanoate
CID 110958213

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate?
The IUPAC name of ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate (CID 110992531) is ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate?
The canonical SMILES for ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate is CCN/C(=N\CCCCCCC(=O)OCC)NC1CCCC1.
What is the InChIKey of ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate?
The InChIKey is LIHPNXNKANUSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-3-18-17(20-15-11-8-9-12-15)19-14-10-6-5-7-13-16(21)22-4-2/h15H,3-14H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate?
ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate has a molecular weight of 311.47 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate is sourced from PubChem (CID 110992531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).