ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate

C16H23N3O4 — CID 3447

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IUPACethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate
SMILESCCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
InChIInChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
InChIKeyYKGYIDJEEQRWQH-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.60
Rot. Bonds9

About ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate

ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate (PubChem CID 3447) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate
PubChem CID3447
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nameethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate
SMILESCCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
InChIInChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
InChIKeyYKGYIDJEEQRWQH-UHFFFAOYSA-N
XLogP1.60
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Parethoxycaine
CID 7183
Benzoic acid, 4-ethoxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 8694
Gabexate Mesilate
CID 6604561
Butoxycaine
CID 16882
Remetinostat
CID 24875489
Butoxycaine Hydrochloride
CID 16881
Methyl 4-(decyloxy)benzoate
CID 3574987
Propyl 4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]benzoate;hydrobromide
CID 44523052
Methyl 4-acetoxybenzoate
CID 578495
Ganglefene
CID 9295
Ethyl 4-(cyanomethoxy)benzoate
CID 334042
4-(3-(Dibutylamino)propoxy)benzoic acid
CID 10269014

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate?
The IUPAC name of ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate (CID 3447) is ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate.
What is the SMILES notation for ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate?
The canonical SMILES for ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate is CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1.
What is the InChIKey of ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate?
The InChIKey is YKGYIDJEEQRWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19).
What are the key properties of ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate?
ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate has a molecular weight of 321.38 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate is sourced from PubChem (CID 3447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).