(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

C21H25N3O — CID 110107615

IUPAC(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCN(C)Cc1cccc(C2CCCN2C(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C21H25N3O/c1-23(2)16-18-10-6-11-19(22-18)20-12-7-15-24(20)21(25)14-13-17-8-4-3-5-9-17/h3-6,8-11,13-14,20H,7,12,15-16H2,1-2H3/b14-13+
InChIKeyXSBKWEDIQTTXMB-BUHFOSPRSA-N
MW335.45 g/mol
LogP3.52
Rot. Bonds5

About (E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 110107615) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID110107615
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCN(C)Cc1cccc(C2CCCN2C(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C21H25N3O/c1-23(2)16-18-10-6-11-19(22-18)20-12-7-15-24(20)21(25)14-13-17-8-4-3-5-9-17/h3-6,8-11,13-14,20H,7,12,15-16H2,1-2H3/b14-13+
InChIKeyXSBKWEDIQTTXMB-BUHFOSPRSA-N
XLogP3.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 124952766
(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 125005357
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110104334
(E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 125007040
(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110091124
(E)-1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 175652538
1-[2-(6-benzyl-2-pyridinyl)pyrrolidin-1-yl]-2-phenylethanone
CID 110254483
1-[2-(6-benzyl-2-pyridinyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 110254541
3-(2-aminopyrimidin-5-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]prop-2-en-1-one
CID 171139352
(E)-1-[(2R)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984750
1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171140260
(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 42765189

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 110107615) is (E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is CN(C)Cc1cccc(C2CCCN2C(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of (E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is XSBKWEDIQTTXMB-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H25N3O/c1-23(2)16-18-10-6-11-19(22-18)20-12-7-15-24(20)21(25)14-13-17-8-4-3-5-9-17/h3-6,8-11,13-14,20H,7,12,15-16H2,1-2H3/b14-13+.
What are the key properties of (E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 335.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 110107615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).