[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium

C20H27ClNO2S+ — CID 8637930

IUPAC[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium
SMILESCOc1cc(C[NH2+]C2CCCCCC2)cc(Cl)c1OCc1cccs1
InChIInChI=1S/C20H26ClNO2S/c1-23-19-12-15(13-22-16-7-4-2-3-5-8-16)11-18(21)20(19)24-14-17-9-6-10-25-17/h6,9-12,16,22H,2-5,7-8,13-14H2,1H3/p+1
InChIKeyRXFXXMURGIJTDB-UHFFFAOYSA-O
MW380.96 g/mol
LogP4.78
Rot. Bonds7

About [3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium

[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium (PubChem CID 8637930) has the molecular formula C20H27ClNO2S+ and a molecular weight of 380.96 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium
PubChem CID8637930
Molecular FormulaC20H27ClNO2S+
Molecular Weight380.96 g/mol
Exact Mass380.14
IUPAC Name[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium
SMILESCOc1cc(C[NH2+]C2CCCCCC2)cc(Cl)c1OCc1cccs1
InChIInChI=1S/C20H26ClNO2S/c1-23-19-12-15(13-22-16-7-4-2-3-5-8-16)11-18(21)20(19)24-14-17-9-6-10-25-17/h6,9-12,16,22H,2-5,7-8,13-14H2,1H3/p+1
InChIKeyRXFXXMURGIJTDB-UHFFFAOYSA-O
XLogP4.78
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium
CID 2215570
1-[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 17290121
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715962
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine
CID 4721798
(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
CID 7248523
cyclopropyl-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
CID 8621395
N'-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333153
2-[2-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]ethyl]thiophene
CID 63776256
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 2997364
(3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium
CID 8620910
(1S)-2-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylethanol
CID 8637889
[3-chloro-5-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(pyridin-3-ylmethyl)azanium
CID 4137204

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium?
The IUPAC name of [3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium (CID 8637930) is [3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium.
What is the SMILES notation for [3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium?
The canonical SMILES for [3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium is COc1cc(C[NH2+]C2CCCCCC2)cc(Cl)c1OCc1cccs1.
What is the InChIKey of [3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium?
The InChIKey is RXFXXMURGIJTDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26ClNO2S/c1-23-19-12-15(13-22-16-7-4-2-3-5-8-16)11-18(21)20(19)24-14-17-9-6-10-25-17/h6,9-12,16,22H,2-5,7-8,13-14H2,1H3/p+1.
What are the key properties of [3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium?
[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium has a molecular weight of 380.96 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium is sourced from PubChem (CID 8637930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).