N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride

C21H37ClN2O4 — CID 17208960

IUPACN-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCCCOC(C)C)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C21H36N2O4.ClH/c1-7-25-19-13-17(14-22-11-8-12-26-16(2)3)9-10-18(19)27-15-20(24)23-21(4,5)6;/h9-10,13,16,22H,7-8,11-12,14-15H2,1-6H3,(H,23,24);1H
InChIKeyDFCDRNXWMHPASI-UHFFFAOYSA-N
MW416.99 g/mol
LogP3.71
Rot. Bonds12

About N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride

N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride (PubChem CID 17208960) has the molecular formula C21H37ClN2O4 and a molecular weight of 416.99 g/mol. Its IUPAC name is N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride
PubChem CID17208960
Molecular FormulaC21H37ClN2O4
Molecular Weight416.99 g/mol
Exact Mass416.24
IUPAC NameN-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCCCOC(C)C)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C21H36N2O4.ClH/c1-7-25-19-13-17(14-22-11-8-12-26-16(2)3)9-10-18(19)27-15-20(24)23-21(4,5)6;/h9-10,13,16,22H,7-8,11-12,14-15H2,1-6H3,(H,23,24);1H
InChIKeyDFCDRNXWMHPASI-UHFFFAOYSA-N
XLogP3.71
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.99
LogP ≤ 53.71
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-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17214182
N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride
CID 17215098
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
N-tert-butyl-2-[4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide
CID 17208957
N-tert-butyl-2-[4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 4721024
N-[(4-butoxy-3-ethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 19590756
N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride
CID 163328812
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-[4-[[2-(2-hydroxypropylamino)ethylamino]methyl]-2-methoxyphenoxy]acetamide;dihydrochloride
CID 17295544

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride (CID 17208960) is N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride is CCOc1cc(CNCCCOC(C)C)ccc1OCC(=O)NC(C)(C)C.Cl.
What is the InChIKey of N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is DFCDRNXWMHPASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4.ClH/c1-7-25-19-13-17(14-22-11-8-12-26-16(2)3)9-10-18(19)27-15-20(24)23-21(4,5)6;/h9-10,13,16,22H,7-8,11-12,14-15H2,1-6H3,(H,23,24);1H.
What are the key properties of N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride?
N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 416.99 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 17208960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).