ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride

C16H22ClN3O4 — CID 68655867

IUPACethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1oc2cccc(OCCCN=C(N)N)c2c1C.Cl
InChIInChI=1S/C16H21N3O4.ClH/c1-3-21-15(20)14-10(2)13-11(6-4-7-12(13)23-14)22-9-5-8-19-16(17)18;/h4,6-7H,3,5,8-9H2,1-2H3,(H4,17,18,19);1H
InChIKeyFNFAPPSVXWBZTF-UHFFFAOYSA-N
MW355.82 g/mol
LogP2.38
Rot. Bonds7

About ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride

ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 68655867) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID68655867
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Nameethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1oc2cccc(OCCCN=C(N)N)c2c1C.Cl
InChIInChI=1S/C16H21N3O4.ClH/c1-3-21-15(20)14-10(2)13-11(6-4-7-12(13)23-14)22-9-5-8-19-16(17)18;/h4,6-7H,3,5,8-9H2,1-2H3,(H4,17,18,19);1H
InChIKeyFNFAPPSVXWBZTF-UHFFFAOYSA-N
XLogP2.38
TPSA113.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.38
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'}

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Related Compounds

ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
CID 68714486
ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate
CID 57004696
ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 510561
ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate
CID 86058915
ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate
CID 21156197
ethyl 4-[3-(2-methylpropylamino)propoxy]-3-propyl-1-benzofuran-2-carboxylate
CID 57151671
ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate
CID 68715077
ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
CID 68715444
ethyl 3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-1-benzofuran-2-carboxylate
CID 68714707
ethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-benzofuran-2-carboxylate
CID 68711986
2-(3-naphthalen-1-yloxypropyl)guanidine
CID 95456191
ethyl 4-chloro-5-(3-hydroxypropyliminomethyl)-3-methyl-1-benzofuran-2-carboxylate
CID 3098622

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride (CID 68655867) is ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride is CCOC(=O)c1oc2cccc(OCCCN=C(N)N)c2c1C.Cl.
What is the InChIKey of ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is FNFAPPSVXWBZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4.ClH/c1-3-21-15(20)14-10(2)13-11(6-4-7-12(13)23-14)22-9-5-8-19-16(17)18;/h4,6-7H,3,5,8-9H2,1-2H3,(H4,17,18,19);1H.
What are the key properties of ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 355.82 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 68655867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).