N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride

C25H37ClN2O3 — CID 17156002

IUPACN-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCCCC(NCc1ccc(OCC(=O)NC(C)(C)C)c(OCC)c1)c1ccccc1.Cl
InChIInChI=1S/C25H36N2O3.ClH/c1-6-11-21(20-12-9-8-10-13-20)26-17-19-14-15-22(23(16-19)29-7-2)30-18-24(28)27-25(3,4)5;/h8-10,12-16,21,26H,6-7,11,17-18H2,1-5H3,(H,27,28);1H
InChIKeyBUGVOTJLKCZKDK-UHFFFAOYSA-N
MW449.04 g/mol
LogP5.43
Rot. Bonds11

About N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride

N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride (PubChem CID 17156002) has the molecular formula C25H37ClN2O3 and a molecular weight of 449.04 g/mol. Its IUPAC name is N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride
PubChem CID17156002
Molecular FormulaC25H37ClN2O3
Molecular Weight449.04 g/mol
Exact Mass448.25
IUPAC NameN-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride
SMILESCCCC(NCc1ccc(OCC(=O)NC(C)(C)C)c(OCC)c1)c1ccccc1.Cl
InChIInChI=1S/C25H36N2O3.ClH/c1-6-11-21(20-12-9-8-10-13-20)26-17-19-14-15-22(23(16-19)29-7-2)30-18-24(28)27-25(3,4)5;/h8-10,12-16,21,26H,6-7,11,17-18H2,1-5H3,(H,27,28);1H
InChIKeyBUGVOTJLKCZKDK-UHFFFAOYSA-N
XLogP5.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.04
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17155994
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156010
N-tert-butyl-2-[2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156511
N-tert-butyl-2-[2-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 40761551
2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride
CID 90483170
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
[4-[2-(tert-butylamino)-2-oxoethoxy]-3-ethoxyphenyl]methyl-(2-phenylethyl)azanium
CID 7479073
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-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride
CID 163328812
N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride
CID 17215098
N-tert-butyl-2-[4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17295542

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride (CID 17156002) is N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride is CCCC(NCc1ccc(OCC(=O)NC(C)(C)C)c(OCC)c1)c1ccccc1.Cl.
What is the InChIKey of N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is BUGVOTJLKCZKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3.ClH/c1-6-11-21(20-12-9-8-10-13-20)26-17-19-14-15-22(23(16-19)29-7-2)30-18-24(28)27-25(3,4)5;/h8-10,12-16,21,26H,6-7,11,17-18H2,1-5H3,(H,27,28);1H.
What are the key properties of N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride?
N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 449.04 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 17156002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).