2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride

C15H23ClN6O3S — CID 17053376

IUPAC2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride
SMILESCOc1cccc(CNCCCSc2nnnn2C)c1OCC(N)=O.Cl
InChIInChI=1S/C15H22N6O3S.ClH/c1-21-15(18-19-20-21)25-8-4-7-17-9-11-5-3-6-12(23-2)14(11)24-10-13(16)22;/h3,5-6,17H,4,7-10H2,1-2H3,(H2,16,22);1H
InChIKeyREMDIXLMRGCAEK-UHFFFAOYSA-N
MW402.91 g/mol
LogP0.78
Rot. Bonds11

About 2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride

2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride (PubChem CID 17053376) has the molecular formula C15H23ClN6O3S and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride
PubChem CID17053376
Molecular FormulaC15H23ClN6O3S
Molecular Weight402.91 g/mol
Exact Mass402.12
IUPAC Name2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride
SMILESCOc1cccc(CNCCCSc2nnnn2C)c1OCC(N)=O.Cl
InChIInChI=1S/C15H22N6O3S.ClH/c1-21-15(18-19-20-21)25-8-4-7-17-9-11-5-3-6-12(23-2)14(11)24-10-13(16)22;/h3,5-6,17H,4,7-10H2,1-2H3,(H2,16,22);1H
InChIKeyREMDIXLMRGCAEK-UHFFFAOYSA-N
XLogP0.78
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide
CID 17053377
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333695
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725145
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292632
N-[(2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485942
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292759
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4724883
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212634
2-[2-bromo-6-methoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4718576
2-[2-methoxy-6-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]acetamide
CID 17053298
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of 2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride (CID 17053376) is 2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for 2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride is COc1cccc(CNCCCSc2nnnn2C)c1OCC(N)=O.Cl.
What is the InChIKey of 2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is REMDIXLMRGCAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3S.ClH/c1-21-15(18-19-20-21)25-8-4-7-17-9-11-5-3-6-12(23-2)14(11)24-10-13(16)22;/h3,5-6,17H,4,7-10H2,1-2H3,(H2,16,22);1H.
What are the key properties of 2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride?
2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 402.91 g/mol, XLogP of 0.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 17053376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).