methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate

C21H27N3O3 — CID 111856510

IUPACmethyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3/c1-4-22-20(23-13-17-12-18(15(2)27-17)19(25)26-3)24-14-21(10-11-21)16-8-6-5-7-9-16/h5-9,12H,4,10-11,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyXEAUIAPODZTQSY-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.16
Rot. Bonds7

About methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111856510) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111856510
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3/c1-4-22-20(23-13-17-12-18(15(2)27-17)19(25)26-3)24-14-21(10-11-21)16-8-6-5-7-9-16/h5-9,12H,4,10-11,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyXEAUIAPODZTQSY-UHFFFAOYSA-N
XLogP3.16
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[[ethylamino-[(1-ethylcyclobutyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109469785
methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109477371
methyl 5-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111198890
methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111890954
methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111605281
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111129670
N-ethyl-2-[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111855792
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111002445
methyl 5-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111191991
methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111682953
methyl 5-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111884264
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate (CID 111856510) is methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC1(c2ccccc2)CC1.
What is the InChIKey of methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is XEAUIAPODZTQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-22-20(23-13-17-12-18(15(2)27-17)19(25)26-3)24-14-21(10-11-21)16-8-6-5-7-9-16/h5-9,12H,4,10-11,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111856510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).