1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone

C22H28N2O3 — CID 170159398

IUPAC1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone
SMILESCOC[C@@H]1CCCN1C(=O)Cc1ccc(NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H28N2O3/c1-26-16-20-4-3-13-24(20)22(25)14-17-5-9-19(10-6-17)23-15-18-7-11-21(27-2)12-8-18/h5-12,20,23H,3-4,13-16H2,1-2H3/t20-/m0/s1
InChIKeyHXNZRHVSXFQUJK-FQEVSTJZSA-N
MW368.48 g/mol
LogP3.49
Rot. Bonds8

About 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone

1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone (PubChem CID 170159398) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone
PubChem CID170159398
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone
SMILESCOC[C@@H]1CCCN1C(=O)Cc1ccc(NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H28N2O3/c1-26-16-20-4-3-13-24(20)22(25)14-17-5-9-19(10-6-17)23-15-18-7-11-21(27-2)12-8-18/h5-12,20,23H,3-4,13-16H2,1-2H3/t20-/m0/s1
InChIKeyHXNZRHVSXFQUJK-FQEVSTJZSA-N
XLogP3.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 129480992
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
[4-(methylamino)phenyl]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 176556052
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95605851
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 56779478
(2S)-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 111427679
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone (CID 170159398) is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone is COC[C@@H]1CCCN1C(=O)Cc1ccc(NCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone?
The InChIKey is HXNZRHVSXFQUJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-26-16-20-4-3-13-24(20)22(25)14-17-5-9-19(10-6-17)23-15-18-7-11-21(27-2)12-8-18/h5-12,20,23H,3-4,13-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone?
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone has a molecular weight of 368.48 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[(4-methoxyphenyl)methylamino]phenyl]ethanone is sourced from PubChem (CID 170159398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).