ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride

C21H28ClNO3 — CID 17331161

IUPACethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(-c2ccc(CNC3CCCCCC3)o2)cc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-2-24-21(23)17-11-9-16(10-12-17)20-14-13-19(25-20)15-22-18-7-5-3-4-6-8-18;/h9-14,18,22H,2-8,15H2,1H3;1H
InChIKeyKULBAXVEOCSVIU-UHFFFAOYSA-N
MW377.91 g/mol
LogP5.36
Rot. Bonds6

About ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride

ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride (PubChem CID 17331161) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride
PubChem CID17331161
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Nameethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(-c2ccc(CNC3CCCCCC3)o2)cc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-2-24-21(23)17-11-9-16(10-12-17)20-14-13-19(25-20)15-22-18-7-5-3-4-6-8-18;/h9-14,18,22H,2-8,15H2,1H3;1H
InChIKeyKULBAXVEOCSVIU-UHFFFAOYSA-N
XLogP5.36
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.91
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate
CID 4722636
ethyl 4-[5-[(cyclopropylamino)methyl]furan-2-yl]benzoate
CID 4722679
cyclopropyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8617769
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
(1R)-1-[4-[5-[(cyclooctylamino)methyl]furan-2-yl]phenyl]ethanol
CID 8639511
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
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]cycloheptanamine;hydrochloride
CID 17332202
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride (CID 17331161) is ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride is CCOC(=O)c1ccc(-c2ccc(CNC3CCCCCC3)o2)cc1.Cl.
What is the InChIKey of ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride?
The InChIKey is KULBAXVEOCSVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.ClH/c1-2-24-21(23)17-11-9-16(10-12-17)20-14-13-19(25-20)15-22-18-7-5-3-4-6-8-18;/h9-14,18,22H,2-8,15H2,1H3;1H.
What are the key properties of ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride?
ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride has a molecular weight of 377.91 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 17331161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).