(E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one

C17H20N2O — CID 1481657

IUPAC(E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one
SMILESCc1ccc(C)n1-c1ccc(C(=O)/C=C/N(C)C)cc1
InChIInChI=1S/C17H20N2O/c1-13-5-6-14(2)19(13)16-9-7-15(8-10-16)17(20)11-12-18(3)4/h5-12H,1-4H3/b12-11+
InChIKeyCHCSATNMODJHKX-VAWYXSNFSA-N
MW268.36 g/mol
LogP3.35
Rot. Bonds4

About (E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 1481657) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one
PubChem CID1481657
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one
SMILESCc1ccc(C)n1-c1ccc(C(=O)/C=C/N(C)C)cc1
InChIInChI=1S/C17H20N2O/c1-13-5-6-14(2)19(13)16-9-7-15(8-10-16)17(20)11-12-18(3)4/h5-12H,1-4H3/b12-11+
InChIKeyCHCSATNMODJHKX-VAWYXSNFSA-N
XLogP3.35
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one (CID 1481657) is (E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one is Cc1ccc(C)n1-c1ccc(C(=O)/C=C/N(C)C)cc1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is CHCSATNMODJHKX-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H20N2O/c1-13-5-6-14(2)19(13)16-9-7-15(8-10-16)17(20)11-12-18(3)4/h5-12H,1-4H3/b12-11+.
What are the key properties of (E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 268.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 1481657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).