1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one

C21H23ClN2O — CID 144802732

IUPAC1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one
SMILESC=Cc1nc(-c2ccc(Cl)cc2)cc(C(=O)C(CC)NCC)c1C=C
InChIInChI=1S/C21H23ClN2O/c1-5-16-17(21(25)19(7-3)23-8-4)13-20(24-18(16)6-2)14-9-11-15(22)12-10-14/h5-6,9-13,19,23H,1-2,7-8H2,3-4H3
InChIKeyZGCAUUZFVXITJE-UHFFFAOYSA-N
MW354.88 g/mol
LogP5.26
Rot. Bonds8

About 1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one

1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one (PubChem CID 144802732) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one
PubChem CID144802732
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one
SMILESC=Cc1nc(-c2ccc(Cl)cc2)cc(C(=O)C(CC)NCC)c1C=C
InChIInChI=1S/C21H23ClN2O/c1-5-16-17(21(25)19(7-3)23-8-4)13-20(24-18(16)6-2)14-9-11-15(22)12-10-14/h5-6,9-13,19,23H,1-2,7-8H2,3-4H3
InChIKeyZGCAUUZFVXITJE-UHFFFAOYSA-N
XLogP5.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-2-(ethylamino)butan-1-one;hydrochloride
CID 169436410
3-ethenyl-N-ethyl-6-[4-[4-[(E)-3-methylpent-3-enyl]phenyl]phenyl]-2-[(Z)-prop-1-enyl]pyridine-4-carboxamide
CID 145464910
1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one
CID 112512759
2,6-bis(4-chlorophenyl)-4-(4-methylphenyl)pyridine
CID 101453856
6-acetamido-2-(4-chlorophenyl)quinoline-4-carboxylic acid
CID 18073438
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
2-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 3401823
1-(2,5-dichlorophenyl)-2-hydroxybutan-1-one
CID 103452878
6-(4-chlorophenyl)-2-methylpyridine-3-carbohydrazide
CID 53433276
2-(butan-2-ylamino)-1-(2,4-dichlorophenyl)ethanone
CID 82101529
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
3-ethenyl-N-hydroxy-6-[4-[(2Z,4E)-7-methylocta-2,4,6-trien-4-yl]phenyl]-2-[(Z)-prop-1-enyl]pyridine-4-carboxamide
CID 145465283

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one?
The IUPAC name of 1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one (CID 144802732) is 1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one?
The canonical SMILES for 1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one is C=Cc1nc(-c2ccc(Cl)cc2)cc(C(=O)C(CC)NCC)c1C=C.
What is the InChIKey of 1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one?
The InChIKey is ZGCAUUZFVXITJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-5-16-17(21(25)19(7-3)23-8-4)13-20(24-18(16)6-2)14-9-11-15(22)12-10-14/h5-6,9-13,19,23H,1-2,7-8H2,3-4H3.
What are the key properties of 1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one?
1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one has a molecular weight of 354.88 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-2,3-bis(ethenyl)-4-pyridinyl]-2-(ethylamino)butan-1-one is sourced from PubChem (CID 144802732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).