[3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone

C20H31N3O2 — CID 100836672

IUPAC[3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C[C@H]2CCCN2C(=O)c2cccc(N(C)C)c2)C[C@H](C)O1
InChIInChI=1S/C20H31N3O2/c1-15-12-22(13-16(2)25-15)14-19-9-6-10-23(19)20(24)17-7-5-8-18(11-17)21(3)4/h5,7-8,11,15-16,19H,6,9-10,12-14H2,1-4H3/t15-,16+,19-/m1/s1
InChIKeyUVSDOXCTWMEWBR-JTDSTZFVSA-N
MW345.49 g/mol
LogP2.47
Rot. Bonds4

About [3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone

[3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 100836672) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID100836672
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name[3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C[C@H]2CCCN2C(=O)c2cccc(N(C)C)c2)C[C@H](C)O1
InChIInChI=1S/C20H31N3O2/c1-15-12-22(13-16(2)25-15)14-19-9-6-10-23(19)20(24)17-7-5-8-18(11-17)21(3)4/h5,7-8,11,15-16,19H,6,9-10,12-14H2,1-4H3/t15-,16+,19-/m1/s1
InChIKeyUVSDOXCTWMEWBR-JTDSTZFVSA-N
XLogP2.47
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 94800092
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100849937
N-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidine-1-carbonyl]phenyl]methanesulfonamide
CID 47800118
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 52511950
(3,4-difluorophenyl)-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 51094368
2,3-dihydro-1H-inden-5-yl-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100855651
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 52509372
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 90585599
(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 95348664
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 95378374

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 100836672) is [3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone is C[C@@H]1CN(C[C@H]2CCCN2C(=O)c2cccc(N(C)C)c2)C[C@H](C)O1.
What is the InChIKey of [3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is UVSDOXCTWMEWBR-JTDSTZFVSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-12-22(13-16(2)25-15)14-19-9-6-10-23(19)20(24)17-7-5-8-18(11-17)21(3)4/h5,7-8,11,15-16,19H,6,9-10,12-14H2,1-4H3/t15-,16+,19-/m1/s1.
What are the key properties of [3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
[3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 345.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 100836672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).