ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate

C20H25NO3 — CID 4722636

IUPACethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(CNC3CCCCC3)o2)cc1
InChIInChI=1S/C20H25NO3/c1-2-23-20(22)16-10-8-15(9-11-16)19-13-12-18(24-19)14-21-17-6-4-3-5-7-17/h8-13,17,21H,2-7,14H2,1H3
InChIKeyVFPDTETWAGGTBS-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.55
Rot. Bonds6

About ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate

ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate (PubChem CID 4722636) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate
PubChem CID4722636
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nameethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(CNC3CCCCC3)o2)cc1
InChIInChI=1S/C20H25NO3/c1-2-23-20(22)16-10-8-15(9-11-16)19-13-12-18(24-19)14-21-17-6-4-3-5-7-17/h8-13,17,21H,2-7,14H2,1H3
InChIKeyVFPDTETWAGGTBS-UHFFFAOYSA-N
XLogP4.55
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17331161
ethyl 4-[5-[(cyclopropylamino)methyl]furan-2-yl]benzoate
CID 4722679
cyclopropyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8617769
(1R)-1-[4-[5-[(cyclooctylamino)methyl]furan-2-yl]phenyl]ethanol
CID 8639511
ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331156
ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17331166
ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331159
ethyl 4-[5-[[(1-ethyltetrazol-5-yl)amino]methyl]furan-2-yl]benzoate
CID 4726325
ethyl 4-(5-sulfanylfuran-2-yl)benzoate
CID 139299977
ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 171383396
ethyl (4S)-4-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651673
ethyl 4-(5-carbonochloridoylfuran-2-yl)benzoate
CID 3131522

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate (CID 4722636) is ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(CNC3CCCCC3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate?
The InChIKey is VFPDTETWAGGTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-23-20(22)16-10-8-15(9-11-16)19-13-12-18(24-19)14-21-17-6-4-3-5-7-17/h8-13,17,21H,2-7,14H2,1H3.
What are the key properties of ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate has a molecular weight of 327.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 4722636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).