(Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one

C16H23NO — CID 167297529

IUPAC(Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one
SMILESCCN(CC)c1ccc(/C(C)=C\C(C)=O)c(C)c1
InChIInChI=1S/C16H23NO/c1-6-17(7-2)15-8-9-16(13(4)11-15)12(3)10-14(5)18/h8-11H,6-7H2,1-5H3/b12-10-
InChIKeyFIRVHMAPGHPRRK-BENRWUELSA-N
MW245.37 g/mol
LogP3.83
Rot. Bonds5

About (Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one

(Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one (PubChem CID 167297529) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one
PubChem CID167297529
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one
SMILESCCN(CC)c1ccc(/C(C)=C\C(C)=O)c(C)c1
InChIInChI=1S/C16H23NO/c1-6-17(7-2)15-8-9-16(13(4)11-15)12(3)10-14(5)18/h8-11H,6-7H2,1-5H3/b12-10-
InChIKeyFIRVHMAPGHPRRK-BENRWUELSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[ethyl(2-hydroxyethyl)amino]-2-methylbenzoic acid
CID 112694436
4-[3-(dimethylamino)propyl-ethylamino]-2-methylbenzoic acid
CID 102993991
bis[2-chloro-4-(diethylamino)phenyl]methanone
CID 139673948
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
4-[(Z)-but-2-en-2-yl]-N-ethyl-N,3-dimethylbenzamide
CID 144998483
3-[4-(diethylamino)-2-methylbenzoyl]quinoxaline-2-carboxylic acid
CID 21438891
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
ethyl 2-(4-carbamothioyl-N-ethyl-3-methylanilino)acetate
CID 81276651
N-(4-acetylphenyl)-N'-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108514878
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
CID 113080662
2-ethenyl-4-[ethyl(propyl)amino]benzoic acid
CID 70518860

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one?
The IUPAC name of (Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one (CID 167297529) is (Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one?
The canonical SMILES for (Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one is CCN(CC)c1ccc(/C(C)=C\C(C)=O)c(C)c1.
What is the InChIKey of (Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one?
The InChIKey is FIRVHMAPGHPRRK-BENRWUELSA-N. The full InChI is InChI=1S/C16H23NO/c1-6-17(7-2)15-8-9-16(13(4)11-15)12(3)10-14(5)18/h8-11H,6-7H2,1-5H3/b12-10-.
What are the key properties of (Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one?
(Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(diethylamino)-2-methylphenyl]pent-3-en-2-one is sourced from PubChem (CID 167297529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).