methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate

C16H16N2O3 — CID 103240174

IUPACmethyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCc2cccc(C#N)c2)o1
InChIInChI=1S/C16H16N2O3/c1-11(14-6-7-15(21-14)16(19)20-2)18-10-13-5-3-4-12(8-13)9-17/h3-8,11,18H,10H2,1-2H3
InChIKeyHAWPEOGFTNLSGK-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.79
Rot. Bonds5

About methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate

methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate (PubChem CID 103240174) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate
PubChem CID103240174
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Namemethyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCc2cccc(C#N)c2)o1
InChIInChI=1S/C16H16N2O3/c1-11(14-6-7-15(21-14)16(19)20-2)18-10-13-5-3-4-12(8-13)9-17/h3-8,11,18H,10H2,1-2H3
InChIKeyHAWPEOGFTNLSGK-UHFFFAOYSA-N
XLogP2.79
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
3-[[1-(furan-2-yl)ethylamino]methyl]benzonitrile
CID 43401833
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
methyl 5-[1-[(2-methoxy-4-pyridinyl)methylamino]ethyl]furan-2-carboxylate
CID 103250198
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzonitrile
CID 60919228
3-[[1-(4-propylphenyl)ethylamino]methyl]benzonitrile
CID 60918212
3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile
CID 119111294
methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate
CID 103230665
2-[(3-cyanophenyl)methylamino]-N-(furan-2-ylmethyl)propanamide
CID 60918229
methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
CID 103251131

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate (CID 103240174) is methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)NCc2cccc(C#N)c2)o1.
What is the InChIKey of methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate?
The InChIKey is HAWPEOGFTNLSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11(14-6-7-15(21-14)16(19)20-2)18-10-13-5-3-4-12(8-13)9-17/h3-8,11,18H,10H2,1-2H3.
What are the key properties of methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate?
methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 103240174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).