N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride

C19H35Cl2N3O4 — CID 17295544

IUPACN-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride
SMILESCOc1cc(CNCCNCC(C)O)ccc1OCC(=O)NC(C)(C)C.Cl.Cl
InChIInChI=1S/C19H33N3O4.2ClH/c1-14(23)11-20-8-9-21-12-15-6-7-16(17(10-15)25-5)26-13-18(24)22-19(2,3)4;;/h6-7,10,14,20-21,23H,8-9,11-13H2,1-5H3,(H,22,24);2*1H
InChIKeyJOTJBZMJYOAEOG-UHFFFAOYSA-N
MW440.41 g/mol
LogP1.89
Rot. Bonds11

About N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride

N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride (PubChem CID 17295544) has the molecular formula C19H35Cl2N3O4 and a molecular weight of 440.41 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride
PubChem CID17295544
Molecular FormulaC19H35Cl2N3O4
Molecular Weight440.41 g/mol
Exact Mass439.20
IUPAC NameN-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride
SMILESCOc1cc(CNCCNCC(C)O)ccc1OCC(=O)NC(C)(C)C.Cl.Cl
InChIInChI=1S/C19H33N3O4.2ClH/c1-14(23)11-20-8-9-21-12-15-6-7-16(17(10-15)25-5)26-13-18(24)22-19(2,3)4;;/h6-7,10,14,20-21,23H,8-9,11-13H2,1-5H3,(H,22,24);2*1H
InChIKeyJOTJBZMJYOAEOG-UHFFFAOYSA-N
XLogP1.89
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.89
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-methoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4721018
N-tert-butyl-2-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17295542
N-tert-butyl-2-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17208545
N-tert-butyl-2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 17155997
N-tert-butyl-2-[2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
N-tert-butyl-2-[2-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 40761551
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
N-tert-butyl-2-[4-[(4-hydroxyanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525569
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
1-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propan-2-ol
CID 54849084
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride?
The IUPAC name of N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride (CID 17295544) is N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride.
What is the SMILES notation for N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride?
The canonical SMILES for N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride is COc1cc(CNCCNCC(C)O)ccc1OCC(=O)NC(C)(C)C.Cl.Cl.
What is the InChIKey of N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride?
The InChIKey is JOTJBZMJYOAEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O4.2ClH/c1-14(23)11-20-8-9-21-12-15-6-7-16(17(10-15)25-5)26-13-18(24)22-19(2,3)4;;/h6-7,10,14,20-21,23H,8-9,11-13H2,1-5H3,(H,22,24);2*1H.
What are the key properties of N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride?
N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride has a molecular weight of 440.41 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride is sourced from PubChem (CID 17295544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).