ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate

C14H29N3O2 — CID 111072909

IUPACethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
SMILESCCOC(=O)CCCCCC/N=C(\N)N(CC)CC
InChIInChI=1S/C14H29N3O2/c1-4-17(5-2)14(15)16-12-10-8-7-9-11-13(18)19-6-3/h4-12H2,1-3H3,(H2,15,16)
InChIKeyVHEHDCDQFUZTJF-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.16
Rot. Bonds10

About ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate

ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate (PubChem CID 111072909) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
PubChem CID111072909
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Nameethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
SMILESCCOC(=O)CCCCCC/N=C(\N)N(CC)CC
InChIInChI=1S/C14H29N3O2/c1-4-17(5-2)14(15)16-12-10-8-7-9-11-13(18)19-6-3/h4-12H2,1-3H3,(H2,15,16)
InChIKeyVHEHDCDQFUZTJF-UHFFFAOYSA-N
XLogP2.16
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.16
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'}

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Related Compounds

methyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111040539
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
diethyl icosanedioate
CID 5058538
ethyl 6-nitrosohexanoate
CID 123851360
diethyl hexanedioate
CID 160747628
ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111072905
sodium;diethyl decanedioate;hydride
CID 173076435
5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide
CID 139836174
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate?
The IUPAC name of ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate (CID 111072909) is ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate?
The canonical SMILES for ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate is CCOC(=O)CCCCCC/N=C(\N)N(CC)CC.
What is the InChIKey of ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate?
The InChIKey is VHEHDCDQFUZTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-4-17(5-2)14(15)16-12-10-8-7-9-11-13(18)19-6-3/h4-12H2,1-3H3,(H2,15,16).
What are the key properties of ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate?
ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate has a molecular weight of 271.40 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate is sourced from PubChem (CID 111072909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).