methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate

C20H18N2O3 — CID 73111904

IUPACmethyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(=NNCc2ccccc2)c2ccccc2)o1
InChIInChI=1S/C20H18N2O3/c1-24-20(23)18-13-12-17(25-18)19(16-10-6-3-7-11-16)22-21-14-15-8-4-2-5-9-15/h2-13,21H,14H2,1H3
InChIKeySSTLDYNLPHSCMS-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.61
Rot. Bonds6

About methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate

methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate (PubChem CID 73111904) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate
PubChem CID73111904
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(=NNCc2ccccc2)c2ccccc2)o1
InChIInChI=1S/C20H18N2O3/c1-24-20(23)18-13-12-17(25-18)19(16-10-6-3-7-11-16)22-21-14-15-8-4-2-5-9-15/h2-13,21H,14H2,1H3
InChIKeySSTLDYNLPHSCMS-UHFFFAOYSA-N
XLogP3.61
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]furan-2-carboxylate
CID 46193256
methyl 4-[(E)-N-(benzylamino)-C-selenophen-2-ylcarbonimidoyl]benzoate
CID 46193381
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
methyl 5-(1-amino-2-phenylethyl)furan-2-carboxylate
CID 72983472
methyl 5-(benzylsulfonylmethyl)furan-2-carboxylate
CID 127244389
methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid
CID 11674880
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
N-[1-(4-methoxyphenyl)ethylideneamino]-1-phenylmethanamine
CID 137318860
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate (CID 73111904) is methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate is COC(=O)c1ccc(C(=NNCc2ccccc2)c2ccccc2)o1.
What is the InChIKey of methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate?
The InChIKey is SSTLDYNLPHSCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-24-20(23)18-13-12-17(25-18)19(16-10-6-3-7-11-16)22-21-14-15-8-4-2-5-9-15/h2-13,21H,14H2,1H3.
What are the key properties of methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate?
methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[N-(benzylamino)-C-phenylcarbonimidoyl]furan-2-carboxylate is sourced from PubChem (CID 73111904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).