N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride

C20H37Cl2N3O4 — CID 17214182

IUPACN-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
SMILESCCOc1cc(CNCCCNCCO)ccc1OCC(=O)NC(C)(C)C.Cl.Cl
InChIInChI=1S/C20H35N3O4.2ClH/c1-5-26-18-13-16(14-22-10-6-9-21-11-12-24)7-8-17(18)27-15-19(25)23-20(2,3)4;;/h7-8,13,21-22,24H,5-6,9-12,14-15H2,1-4H3,(H,23,25);2*1H
InChIKeyPGLUVEPUAHXWJW-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.28
Rot. Bonds13

About N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride

N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride (PubChem CID 17214182) has the molecular formula C20H37Cl2N3O4 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
PubChem CID17214182
Molecular FormulaC20H37Cl2N3O4
Molecular Weight454.44 g/mol
Exact Mass453.22
IUPAC NameN-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
SMILESCCOc1cc(CNCCCNCCO)ccc1OCC(=O)NC(C)(C)C.Cl.Cl
InChIInChI=1S/C20H35N3O4.2ClH/c1-5-26-18-13-16(14-22-10-6-9-21-11-12-24)7-8-17(18)27-15-19(25)23-20(2,3)4;;/h7-8,13,21-22,24H,5-6,9-12,14-15H2,1-4H3,(H,23,25);2*1H
InChIKeyPGLUVEPUAHXWJW-UHFFFAOYSA-N
XLogP2.28
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
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-[4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 4721024
N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride
CID 163328812
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17291954
N-tert-butyl-2-[2-methoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4721018
N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293185
N-tert-butyl-2-[2-ethoxy-4-[(furan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17331695
N-tert-butyl-2-[2-ethoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenoxy]acetamide
CID 4722934
N-tert-butyl-2-[4-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17295535

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride?
The IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride (CID 17214182) is N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride.
What is the SMILES notation for N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride?
The canonical SMILES for N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride is CCOc1cc(CNCCCNCCO)ccc1OCC(=O)NC(C)(C)C.Cl.Cl.
What is the InChIKey of N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride?
The InChIKey is PGLUVEPUAHXWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4.2ClH/c1-5-26-18-13-16(14-22-10-6-9-21-11-12-24)7-8-17(18)27-15-19(25)23-20(2,3)4;;/h7-8,13,21-22,24H,5-6,9-12,14-15H2,1-4H3,(H,23,25);2*1H.
What are the key properties of N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride?
N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride has a molecular weight of 454.44 g/mol, XLogP of 2.28, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride is sourced from PubChem (CID 17214182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).