2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride

C22H34ClN3O3 — CID 120808930

IUPAC2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride
SMILESCc1cc(C(=O)N2CCC(C)(CN)C2)cc(C)c1OCC(=O)N1CCCCC1.Cl
InChIInChI=1S/C22H33N3O3.ClH/c1-16-11-18(21(27)25-10-7-22(3,14-23)15-25)12-17(2)20(16)28-13-19(26)24-8-5-4-6-9-24;/h11-12H,4-10,13-15,23H2,1-3H3;1H
InChIKeyVGCYEBCNVPFLLX-UHFFFAOYSA-N
MW423.99 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride

2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride (PubChem CID 120808930) has the molecular formula C22H34ClN3O3 and a molecular weight of 423.99 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride
PubChem CID120808930
Molecular FormulaC22H34ClN3O3
Molecular Weight423.99 g/mol
Exact Mass423.23
IUPAC Name2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride
SMILESCc1cc(C(=O)N2CCC(C)(CN)C2)cc(C)c1OCC(=O)N1CCCCC1.Cl
InChIInChI=1S/C22H33N3O3.ClH/c1-16-11-18(21(27)25-10-7-22(3,14-23)15-25)12-17(2)20(16)28-13-19(26)24-8-5-4-6-9-24;/h11-12H,4-10,13-15,23H2,1-3H3;1H
InChIKeyVGCYEBCNVPFLLX-UHFFFAOYSA-N
XLogP2.93
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride with MolForge

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone;hydrochloride
CID 120810336
2-[2,6-dimethyl-4-(piperazine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 119401933
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
2-[2,6-dimethyl-4-(piperazine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone
CID 119401934
2-[2,6-dimethyl-4-[3-(methylamino)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 119490646
N-(2-aminoethyl)-3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide;hydrochloride
CID 119383776
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone;hydrochloride
CID 120806092
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 120808564
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 120805991
2-(2,6-dimethyl-4-pyrrolidin-1-ylphenoxy)-1-pyrrolidin-1-ylethanone
CID 168515037
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[6-(azepan-1-yl)-3-pyridinyl]methanone
CID 120805277
3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119535772

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride (CID 120808930) is 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride is Cc1cc(C(=O)N2CCC(C)(CN)C2)cc(C)c1OCC(=O)N1CCCCC1.Cl.
What is the InChIKey of 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride?
The InChIKey is VGCYEBCNVPFLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3.ClH/c1-16-11-18(21(27)25-10-7-22(3,14-23)15-25)12-17(2)20(16)28-13-19(26)24-8-5-4-6-9-24;/h11-12H,4-10,13-15,23H2,1-3H3;1H.
What are the key properties of 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride?
2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride has a molecular weight of 423.99 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,6-dimethylphenoxy]-1-piperidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 120808930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).