[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone

C22H28N2O4 — CID 120804131

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(C)(CN)C2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C22H28N2O4/c1-22(14-23)9-10-24(15-22)21(25)17-11-18(26-2)20(19(12-17)27-3)28-13-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-15,23H2,1-3H3
InChIKeyWIHISENWXMICJH-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.09
Rot. Bonds7

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone (PubChem CID 120804131) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
PubChem CID120804131
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(C)(CN)C2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C22H28N2O4/c1-22(14-23)9-10-24(15-22)21(25)17-11-18(26-2)20(19(12-17)27-3)28-13-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-15,23H2,1-3H3
InChIKeyWIHISENWXMICJH-UHFFFAOYSA-N
XLogP3.09
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119412235
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 120806662
(4-cyclopentylpiperazin-1-yl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
CID 55584698
cyclobutyl-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]methanone
CID 56511756
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 120806066
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55949947
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 120809683
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 120808564
N-tert-butyl-2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]acetamide
CID 24547474

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone (CID 120804131) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(C)(CN)C2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone?
The InChIKey is WIHISENWXMICJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-22(14-23)9-10-24(15-22)21(25)17-11-18(26-2)20(19(12-17)27-3)28-13-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-15,23H2,1-3H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone has a molecular weight of 384.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 120804131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).