N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride

C19H31ClN6O3S — CID 17293182

IUPACN-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C19H30N6O3S.ClH/c1-6-27-16-11-14(12-20-9-10-29-18-22-23-24-25(18)5)7-8-15(16)28-13-17(26)21-19(2,3)4;/h7-8,11,20H,6,9-10,12-13H2,1-5H3,(H,21,26);1H
InChIKeyHIPHDUCXOTZLSV-UHFFFAOYSA-N
MW459.02 g/mol
LogP2.21
Rot. Bonds11

About N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride

N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride (PubChem CID 17293182) has the molecular formula C19H31ClN6O3S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
PubChem CID17293182
Molecular FormulaC19H31ClN6O3S
Molecular Weight459.02 g/mol
Exact Mass458.19
IUPAC NameN-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCCSc2nnnn2C)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C19H30N6O3S.ClH/c1-6-27-16-11-14(12-20-9-10-29-18-22-23-24-25(18)5)7-8-15(16)28-13-17(26)21-19(2,3)4;/h7-8,11,20H,6,9-10,12-13H2,1-5H3,(H,21,26);1H
InChIKeyHIPHDUCXOTZLSV-UHFFFAOYSA-N
XLogP2.21
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 52.21
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

N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4718789
N-tert-butyl-2-[2-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide
CID 4721567
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17054987
N-tert-butyl-2-[2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17331729
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 17055849
N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17214182
N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride
CID 163328812
N-tert-butyl-2-[4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 4721024
N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride
CID 17215098
N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17208960
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride (CID 17293182) is N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride is CCOc1cc(CNCCSc2nnnn2C)ccc1OCC(=O)NC(C)(C)C.Cl.
What is the InChIKey of N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is HIPHDUCXOTZLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3S.ClH/c1-6-27-16-11-14(12-20-9-10-29-18-22-23-24-25(18)5)7-8-15(16)28-13-17(26)21-19(2,3)4;/h7-8,11,20H,6,9-10,12-13H2,1-5H3,(H,21,26);1H.
What are the key properties of N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride?
N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 459.02 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 17293182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).