(1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one

C16H21NO — CID 177463586

IUPAC(1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one
SMILESCCC(=O)/C(=C1\CC(C)(C)CN1)c1ccccc1
InChIInChI=1S/C16H21NO/c1-4-14(18)15(12-8-6-5-7-9-12)13-10-16(2,3)11-17-13/h5-9,17H,4,10-11H2,1-3H3/b15-13+
InChIKeyPQSFVCWEXGHACL-FYWRMAATSA-N
MW243.35 g/mol
LogP3.40
Rot. Bonds3

About (1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one

(1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one (PubChem CID 177463586) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one.

Molecular Properties

Compound Name(1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one
PubChem CID177463586
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one
SMILESCCC(=O)/C(=C1\CC(C)(C)CN1)c1ccccc1
InChIInChI=1S/C16H21NO/c1-4-14(18)15(12-8-6-5-7-9-12)13-10-16(2,3)11-17-13/h5-9,17H,4,10-11H2,1-3H3/b15-13+
InChIKeyPQSFVCWEXGHACL-FYWRMAATSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67638055
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calcium;sodium;benzoic acid;hydride;propanoic acid
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benzoic acid;bis(propan-1-ol)
CID 175024841
1-phenylbutan-1-one
CID 10315
3-(diethylamino)-1-phenylpropan-1-one;hydrochloride
CID 13496280
(Z)-2,3-diphenylpent-2-enoic acid
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benzoic acid;methanol
CID 67901482

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one?
The IUPAC name of (1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one (CID 177463586) is (1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one.
What is the SMILES notation for (1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one?
The canonical SMILES for (1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one is CCC(=O)/C(=C1\CC(C)(C)CN1)c1ccccc1.
What is the InChIKey of (1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one?
The InChIKey is PQSFVCWEXGHACL-FYWRMAATSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-14(18)15(12-8-6-5-7-9-12)13-10-16(2,3)11-17-13/h5-9,17H,4,10-11H2,1-3H3/b15-13+.
What are the key properties of (1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one?
(1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one has a molecular weight of 243.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(4,4-dimethylpyrrolidin-2-ylidene)-1-phenylbutan-2-one is sourced from PubChem (CID 177463586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).