ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride

C22H32ClNO3 — CID 17331166

IUPACethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(-c2ccc(CNC(C)(C)CC(C)(C)C)o2)cc1.Cl
InChIInChI=1S/C22H31NO3.ClH/c1-7-25-20(24)17-10-8-16(9-11-17)19-13-12-18(26-19)14-23-22(5,6)15-21(2,3)4;/h8-13,23H,7,14-15H2,1-6H3;1H
InChIKeyGVSNVIDMMFVPDJ-UHFFFAOYSA-N
MW393.96 g/mol
LogP5.85
Rot. Bonds7

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

ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride (PubChem CID 17331166) has the molecular formula C22H32ClNO3 and a molecular weight of 393.96 g/mol. Its IUPAC name is ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride
PubChem CID17331166
Molecular FormulaC22H32ClNO3
Molecular Weight393.96 g/mol
Exact Mass393.21
IUPAC Nameethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(-c2ccc(CNC(C)(C)CC(C)(C)C)o2)cc1.Cl
InChIInChI=1S/C22H31NO3.ClH/c1-7-25-20(24)17-10-8-16(9-11-17)19-13-12-18(26-19)14-23-22(5,6)15-21(2,3)4;/h8-13,23H,7,14-15H2,1-6H3;1H
InChIKeyGVSNVIDMMFVPDJ-UHFFFAOYSA-N
XLogP5.85
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride with MolForge

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Related Compounds

ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331156
ethyl 4-[5-[(cyclopropylamino)methyl]furan-2-yl]benzoate
CID 4722679
ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331159
ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17331161
ethyl 4-[5-[[(1-ethyltetrazol-5-yl)amino]methyl]furan-2-yl]benzoate
CID 4726325
ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate
CID 4722636
cyclopropyl-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8617769
ethyl 4-(5-sulfanylfuran-2-yl)benzoate
CID 139299977
3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880471
2,4,4-trimethyl-N-[(5-methylfuran-2-yl)methyl]pentan-2-amine
CID 43434212
ethyl 4-(5-carbonochloridoylfuran-2-yl)benzoate
CID 3131522
[5-(4-ethoxycarbonylphenyl)furan-2-yl]methyl-(furan-2-ylmethyl)azanium
CID 8617875

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride (CID 17331166) is ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride is CCOC(=O)c1ccc(-c2ccc(CNC(C)(C)CC(C)(C)C)o2)cc1.Cl.
What is the InChIKey of ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride?
The InChIKey is GVSNVIDMMFVPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3.ClH/c1-7-25-20(24)17-10-8-16(9-11-17)19-13-12-18(26-19)14-23-22(5,6)15-21(2,3)4;/h8-13,23H,7,14-15H2,1-6H3;1H.
What are the key properties of ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride?
ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 17331166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).