N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride

C21H31Cl2N3O3 — CID 163328812

IUPACN-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride
SMILESCCOc1cc(CNCc2ccncc2)ccc1OCC(=O)NC(C)(C)C.Cl.Cl
InChIInChI=1S/C21H29N3O3.2ClH/c1-5-26-19-12-17(14-23-13-16-8-10-22-11-9-16)6-7-18(19)27-15-20(25)24-21(2,3)4;;/h6-12,23H,5,13-15H2,1-4H3,(H,24,25);2*1H
InChIKeyUGTKXFPXNNWIFO-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.91
Rot. Bonds9

About N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride

N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride (PubChem CID 163328812) has the molecular formula C21H31Cl2N3O3 and a molecular weight of 444.40 g/mol. Its IUPAC name is N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride
PubChem CID163328812
Molecular FormulaC21H31Cl2N3O3
Molecular Weight444.40 g/mol
Exact Mass443.17
IUPAC NameN-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride
SMILESCCOc1cc(CNCc2ccncc2)ccc1OCC(=O)NC(C)(C)C.Cl.Cl
InChIInChI=1S/C21H29N3O3.2ClH/c1-5-26-19-12-17(14-23-13-16-8-10-22-11-9-16)6-7-18(19)27-15-20(25)24-21(2,3)4;;/h6-12,23H,5,13-15H2,1-4H3,(H,24,25);2*1H
InChIKeyUGTKXFPXNNWIFO-UHFFFAOYSA-N
XLogP3.91
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
N-tert-butyl-2-[2-ethoxy-4-[(furan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17331695
N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17214182
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-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenoxy]acetamide
CID 4722934
N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17208960
2-[4-[(1H-benzimidazol-2-ylmethylamino)methyl]-2-ethoxyphenoxy]-N-tert-butylacetamide
CID 66526694
N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293185
N-tert-butyl-2-[2-ethoxy-4-[(oxolan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17290299
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 6457782

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride?
The IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride (CID 163328812) is N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride.
What is the SMILES notation for N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride?
The canonical SMILES for N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride is CCOc1cc(CNCc2ccncc2)ccc1OCC(=O)NC(C)(C)C.Cl.Cl.
What is the InChIKey of N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride?
The InChIKey is UGTKXFPXNNWIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.2ClH/c1-5-26-19-12-17(14-23-13-16-8-10-22-11-9-16)6-7-18(19)27-15-20(25)24-21(2,3)4;;/h6-12,23H,5,13-15H2,1-4H3,(H,24,25);2*1H.
What are the key properties of N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride?
N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride has a molecular weight of 444.40 g/mol, XLogP of 3.91, 9 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-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride is sourced from PubChem (CID 163328812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).