N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride

C22H41Cl2N3O3 — CID 17215098

IUPACN-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride
SMILESCCOc1cc(CNCCCN(CC)CC)ccc1OCC(=O)NC(C)(C)C.Cl.Cl
InChIInChI=1S/C22H39N3O3.2ClH/c1-7-25(8-2)14-10-13-23-16-18-11-12-19(20(15-18)27-9-3)28-17-21(26)24-22(4,5)6;;/h11-12,15,23H,7-10,13-14,16-17H2,1-6H3,(H,24,26);2*1H
InChIKeyIPSPXBWDCAVVAD-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.04
Rot. Bonds13

About N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride

N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride (PubChem CID 17215098) has the molecular formula C22H41Cl2N3O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride
PubChem CID17215098
Molecular FormulaC22H41Cl2N3O3
Molecular Weight466.49 g/mol
Exact Mass465.25
IUPAC NameN-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride
SMILESCCOc1cc(CNCCCN(CC)CC)ccc1OCC(=O)NC(C)(C)C.Cl.Cl
InChIInChI=1S/C22H39N3O3.2ClH/c1-7-25(8-2)14-10-13-23-16-18-11-12-19(20(15-18)27-9-3)28-17-21(26)24-22(4,5)6;;/h11-12,15,23H,7-10,13-14,16-17H2,1-6H3,(H,24,26);2*1H
InChIKeyIPSPXBWDCAVVAD-UHFFFAOYSA-N
XLogP4.04
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17214182
N-tert-butyl-2-[2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
N-tert-butyl-2-[4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 4721024
N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17208960
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
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-methoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4721018
N-tert-butyl-2-[2-ethoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenoxy]acetamide
CID 4722934
2-[4-[[3-(diethylamino)propylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 17215371
N-tert-butyl-2-[2-ethoxy-4-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293182

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride?
The IUPAC name of N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride (CID 17215098) is N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride.
What is the SMILES notation for N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride?
The canonical SMILES for N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride is CCOc1cc(CNCCCN(CC)CC)ccc1OCC(=O)NC(C)(C)C.Cl.Cl.
What is the InChIKey of N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride?
The InChIKey is IPSPXBWDCAVVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O3.2ClH/c1-7-25(8-2)14-10-13-23-16-18-11-12-19(20(15-18)27-9-3)28-17-21(26)24-22(4,5)6;;/h11-12,15,23H,7-10,13-14,16-17H2,1-6H3,(H,24,26);2*1H.
What are the key properties of N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride?
N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride has a molecular weight of 466.49 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride is sourced from PubChem (CID 17215098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).