2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride

C22H30ClN3O3 — CID 120909016

IUPAC2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride
SMILESCCOc1cc(CN2CC(C)C(N)C2)ccc1OCC(=O)Nc1ccccc1.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-3-27-21-11-17(13-25-12-16(2)19(23)14-25)9-10-20(21)28-15-22(26)24-18-7-5-4-6-8-18;/h4-11,16,19H,3,12-15,23H2,1-2H3,(H,24,26);1H
InChIKeyRXUIWDRGHVZZNM-UHFFFAOYSA-N
MW419.95 g/mol
LogP3.30
Rot. Bonds8

About 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride

2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride (PubChem CID 120909016) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride
PubChem CID120909016
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride
SMILESCCOc1cc(CN2CC(C)C(N)C2)ccc1OCC(=O)Nc1ccccc1.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-3-27-21-11-17(13-25-12-16(2)19(23)14-25)9-10-20(21)28-15-22(26)24-18-7-5-4-6-8-18;/h4-11,16,19H,3,12-15,23H2,1-2H3,(H,24,26);1H
InChIKeyRXUIWDRGHVZZNM-UHFFFAOYSA-N
XLogP3.30
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride
CID 120909628
2-[4-[(cyclopentylamino)methyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 2959909
2-[2-ethoxy-4-[[(4-methoxyphenyl)methylamino]methyl]phenoxy]-N-phenylacetamide
CID 30610439
2-(2-ethoxyphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 108754559
2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
2-[2-ethoxy-4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-N-phenylacetamide
CID 60590256
2-[2-ethoxy-4-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]-N-phenylacetamide
CID 30614052
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4-diethoxyphenyl)acetamide
CID 120761601
2-[2-ethoxy-4-[(1-pyridin-2-ylethylamino)methyl]phenoxy]-N-phenylacetamide
CID 47008244
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(2-methylphenoxy)acetamide
CID 19338560
5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120909606
2-[2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenoxy]-N-phenylacetamide
CID 6489928

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride?
The IUPAC name of 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride (CID 120909016) is 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride?
The canonical SMILES for 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride is CCOc1cc(CN2CC(C)C(N)C2)ccc1OCC(=O)Nc1ccccc1.Cl.
What is the InChIKey of 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride?
The InChIKey is RXUIWDRGHVZZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.ClH/c1-3-27-21-11-17(13-25-12-16(2)19(23)14-25)9-10-20(21)28-15-22(26)24-18-7-5-4-6-8-18;/h4-11,16,19H,3,12-15,23H2,1-2H3,(H,24,26);1H.
What are the key properties of 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride?
2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride is sourced from PubChem (CID 120909016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).