2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride

C22H38ClN3O3 — CID 120909628

IUPAC2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride
SMILESCCOc1cc(CN2CC(C)C(N)C2)ccc1OCC(=O)N(C(C)C)C(C)C.Cl
InChIInChI=1S/C22H37N3O3.ClH/c1-7-27-21-10-18(12-24-11-17(6)19(23)13-24)8-9-20(21)28-14-22(26)25(15(2)3)16(4)5;/h8-10,15-17,19H,7,11-14,23H2,1-6H3;1H
InChIKeyGUVOUCKAQOWCCV-UHFFFAOYSA-N
MW428.02 g/mol
LogP3.31
Rot. Bonds9

About 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride

2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride (PubChem CID 120909628) has the molecular formula C22H38ClN3O3 and a molecular weight of 428.02 g/mol. Its IUPAC name is 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride
PubChem CID120909628
Molecular FormulaC22H38ClN3O3
Molecular Weight428.02 g/mol
Exact Mass427.26
IUPAC Name2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride
SMILESCCOc1cc(CN2CC(C)C(N)C2)ccc1OCC(=O)N(C(C)C)C(C)C.Cl
InChIInChI=1S/C22H37N3O3.ClH/c1-7-27-21-10-18(12-24-11-17(6)19(23)13-24)8-9-20(21)28-14-22(26)25(15(2)3)16(4)5;/h8-10,15-17,19H,7,11-14,23H2,1-6H3;1H
InChIKeyGUVOUCKAQOWCCV-UHFFFAOYSA-N
XLogP3.31
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.02
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N-phenylacetamide;hydrochloride
CID 120909016
1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909204
5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120909606
1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909144
2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide
CID 32662343
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 120909190
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909053
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-methyl-N-propan-2-ylacetamide
CID 60905074
ethyl 5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]furan-2-carboxylate;hydrochloride
CID 120909270
1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125528
1-[(3,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575586
1-[(3-bromo-4-chlorophenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909523

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride?
The IUPAC name of 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride (CID 120909628) is 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride is CCOc1cc(CN2CC(C)C(N)C2)ccc1OCC(=O)N(C(C)C)C(C)C.Cl.
What is the InChIKey of 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride?
The InChIKey is GUVOUCKAQOWCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.ClH/c1-7-27-21-10-18(12-24-11-17(6)19(23)13-24)8-9-20(21)28-14-22(26)25(15(2)3)16(4)5;/h8-10,15-17,19H,7,11-14,23H2,1-6H3;1H.
What are the key properties of 2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride?
2-[4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide;hydrochloride has a molecular weight of 428.02 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 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,N-di(propan-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 120909628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).