[3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium

C20H22ClN2O2S+ — CID 4137204

IUPAC[3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium
SMILESCCOc1cc(C[NH2+]Cc2cccnc2)cc(Cl)c1OCc1cccs1
InChIInChI=1S/C20H21ClN2O2S/c1-2-24-19-10-16(13-23-12-15-5-3-7-22-11-15)9-18(21)20(19)25-14-17-6-4-8-26-17/h3-11,23H,2,12-14H2,1H3/p+1
InChIKeyQGJYVFKRKHGRFZ-UHFFFAOYSA-O
MW389.93 g/mol
LogP4.04
Rot. Bonds9

About [3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium

[3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium (PubChem CID 4137204) has the molecular formula C20H22ClN2O2S+ and a molecular weight of 389.93 g/mol. Its IUPAC name is [3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium.

Molecular Properties

Compound Name[3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium
PubChem CID4137204
Molecular FormulaC20H22ClN2O2S+
Molecular Weight389.93 g/mol
Exact Mass389.11
IUPAC Name[3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium
SMILESCCOc1cc(C[NH2+]Cc2cccnc2)cc(Cl)c1OCc1cccs1
InChIInChI=1S/C20H21ClN2O2S/c1-2-24-19-10-16(13-23-12-15-5-3-7-22-11-15)9-18(21)20(19)25-14-17-6-4-8-26-17/h3-11,23H,2,12-14H2,1H3/p+1
InChIKeyQGJYVFKRKHGRFZ-UHFFFAOYSA-O
XLogP4.04
TPSA47.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2997364
[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methyl-(thiophen-2-ylmethyl)azanium
CID 7248526
(3,5-dichloro-2-ethoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
CID 7228189
(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-(thiophen-2-ylmethyl)azanium
CID 7315118
(3-ethoxy-4-phenylmethoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
CID 7228103
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715962
[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium
CID 8637930
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(4-methoxyphenyl)methyl]azanium
CID 7379837
(2-ethoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
CID 4090047
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 2997010
(3-ethoxy-2-phenylmethoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
CID 4086182
1-[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 17290121

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium?
The IUPAC name of [3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium (CID 4137204) is [3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium.
What is the SMILES notation for [3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium?
The canonical SMILES for [3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium is CCOc1cc(C[NH2+]Cc2cccnc2)cc(Cl)c1OCc1cccs1.
What is the InChIKey of [3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium?
The InChIKey is QGJYVFKRKHGRFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN2O2S/c1-2-24-19-10-16(13-23-12-15-5-3-7-22-11-15)9-18(21)20(19)25-14-17-6-4-8-26-17/h3-11,23H,2,12-14H2,1H3/p+1.
What are the key properties of [3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium?
[3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium has a molecular weight of 389.93 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium is sourced from PubChem (CID 4137204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).