3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

C20H29N3O — CID 90897952

IUPAC3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCN(C)c1ccc(C=CC(=O)N2CCC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C20H29N3O/c1-21(2)18-10-7-17(8-11-18)9-12-20(24)23-15-5-6-19(23)16-22-13-3-4-14-22/h7-12,19H,3-6,13-16H2,1-2H3/t19-/m0/s1
InChIKeyCIQKYYOPUYGWSQ-IBGZPJMESA-N
MW327.47 g/mol
LogP2.85
Rot. Bonds5

About 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one

3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 90897952) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID90897952
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCN(C)c1ccc(C=CC(=O)N2CCC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C20H29N3O/c1-21(2)18-10-7-17(8-11-18)9-12-20(24)23-15-5-6-19(23)16-22-13-3-4-14-22/h7-12,19H,3-6,13-16H2,1-2H3/t19-/m0/s1
InChIKeyCIQKYYOPUYGWSQ-IBGZPJMESA-N
XLogP2.85
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-3-oxo-3-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 86885395
(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 131904981
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58697188
[4-[(E)-3-oxo-3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 21049047
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 91209753
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 71885729
(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one
CID 721304
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 90897952) is 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is CN(C)c1ccc(C=CC(=O)N2CCC[C@H]2CN2CCCC2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CIQKYYOPUYGWSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29N3O/c1-21(2)18-10-7-17(8-11-18)9-12-20(24)23-15-5-6-19(23)16-22-13-3-4-14-22/h7-12,19H,3-6,13-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 327.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90897952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).