2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride

C18H31ClN2OS — CID 120901659

IUPAC2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride
SMILESCC1(CN2CCCCCC2CC(O)c2cccs2)CCNC1.Cl
InChIInChI=1S/C18H30N2OS.ClH/c1-18(8-9-19-13-18)14-20-10-4-2-3-6-15(20)12-16(21)17-7-5-11-22-17;/h5,7,11,15-16,19,21H,2-4,6,8-10,12-14H2,1H3;1H
InChIKeyHDJPCXMRIJPMPM-UHFFFAOYSA-N
MW358.98 g/mol
LogP3.84
Rot. Bonds5

About 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride

2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride (PubChem CID 120901659) has the molecular formula C18H31ClN2OS and a molecular weight of 358.98 g/mol. Its IUPAC name is 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride.

Molecular Properties

Compound Name2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride
PubChem CID120901659
Molecular FormulaC18H31ClN2OS
Molecular Weight358.98 g/mol
Exact Mass358.18
IUPAC Name2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride
SMILESCC1(CN2CCCCCC2CC(O)c2cccs2)CCNC1.Cl
InChIInChI=1S/C18H30N2OS.ClH/c1-18(8-9-19-13-18)14-20-10-4-2-3-6-15(20)12-16(21)17-7-5-11-22-17;/h5,7,11,15-16,19,21H,2-4,6,8-10,12-14H2,1H3;1H
InChIKeyHDJPCXMRIJPMPM-UHFFFAOYSA-N
XLogP3.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.98
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-[1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]ethanol;hydrochloride
CID 120901750
1-(4-fluorophenyl)-2-[1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]ethanol
CID 120901751
1-[1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]propan-2-ol;hydrochloride
CID 120900705
2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride
CID 120900766
1-[(3-methylpyrrolidin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine;hydrochloride
CID 120897555
(1R)-2-[(2R)-1-(1,3-dioxolan-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol
CID 97339166
N-ethyl-3-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]propanamide
CID 111858485
1-[(3-methylpyrrolidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine;hydrochloride
CID 120899306
N-[2-[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]ethyl]methanesulfonamide
CID 111858472
1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane
CID 120897267
2-[(4-fluorophenyl)methyl]-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine;hydrochloride
CID 120899076
3-[[2-(2-hydroxy-2-thiophen-2-ylethyl)azepan-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768252

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride?
The IUPAC name of 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride (CID 120901659) is 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride.
What is the SMILES notation for 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride?
The canonical SMILES for 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride is CC1(CN2CCCCCC2CC(O)c2cccs2)CCNC1.Cl.
What is the InChIKey of 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride?
The InChIKey is HDJPCXMRIJPMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2OS.ClH/c1-18(8-9-19-13-18)14-20-10-4-2-3-6-15(20)12-16(21)17-7-5-11-22-17;/h5,7,11,15-16,19,21H,2-4,6,8-10,12-14H2,1H3;1H.
What are the key properties of 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride?
2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride has a molecular weight of 358.98 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride is sourced from PubChem (CID 120901659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).