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

C16H25N3O2 — CID 91777258

IUPAC[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2C[C@H](N(C)C)C[C@H]2CO)c1
InChIInChI=1S/C16H25N3O2/c1-17(2)13-7-5-6-12(8-13)16(21)19-10-14(18(3)4)9-15(19)11-20/h5-8,14-15,20H,9-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyDULAYHNBBNCPCN-CABCVRRESA-N
MW291.39 g/mol
LogP0.89
Rot. Bonds4

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

[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 91777258) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID91777258
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2C[C@H](N(C)C)C[C@H]2CO)c1
InChIInChI=1S/C16H25N3O2/c1-17(2)13-7-5-6-12(8-13)16(21)19-10-14(18(3)4)9-15(19)11-20/h5-8,14-15,20H,9-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyDULAYHNBBNCPCN-CABCVRRESA-N
XLogP0.89
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone (CID 91777258) is [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2C[C@H](N(C)C)C[C@H]2CO)c1.
What is the InChIKey of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is DULAYHNBBNCPCN-CABCVRRESA-N. The full InChI is InChI=1S/C16H25N3O2/c1-17(2)13-7-5-6-12(8-13)16(21)19-10-14(18(3)4)9-15(19)11-20/h5-8,14-15,20H,9-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 291.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 91777258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).