2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide

C20H27Cl2N3O2 — CID 86894333

IUPAC2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide
SMILESC=CCN1CCC(NC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)CC1
InChIInChI=1S/C20H27Cl2N3O2/c1-4-9-25-10-7-15(8-11-25)23-20(27)18(13(2)3)24-19(26)16-6-5-14(21)12-17(16)22/h4-6,12-13,15,18H,1,7-11H2,2-3H3,(H,23,27)(H,24,26)
InChIKeyFGVZAKHYESQWFC-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.51
Rot. Bonds7

About 2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide

2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide (PubChem CID 86894333) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide
PubChem CID86894333
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide
SMILESC=CCN1CCC(NC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)CC1
InChIInChI=1S/C20H27Cl2N3O2/c1-4-9-25-10-7-15(8-11-25)23-20(27)18(13(2)3)24-19(26)16-6-5-14(21)12-17(16)22/h4-6,12-13,15,18H,1,7-11H2,2-3H3,(H,23,27)(H,24,26)
InChIKeyFGVZAKHYESQWFC-UHFFFAOYSA-N
XLogP3.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42014895
2,4-dichloro-N-(1-ethylpiperidin-4-yl)benzamide
CID 17174058
4-chloro-N-[3-methyl-1-oxo-1-[(1-propylpiperidin-4-yl)amino]butan-2-yl]benzamide
CID 78809641
2,4-dichloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 134016848
2,4-dichloro-N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
CID 25497257
2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
CID 25497250
2,6-difluoro-N-[3-methyl-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxobutan-2-yl]benzamide
CID 56569608
2-chloro-N-[(2R)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]benzamide
CID 51865236
N-[1-(2-benzamidoethylamino)-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 134046490
4-chloro-N-[3-methyl-1-oxo-1-[(1-propylpiperidin-4-yl)amino]pentan-2-yl]benzamide
CID 78809540
2,4-dichloro-N-[3-methyl-1-[2-(3-methylmorpholin-4-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 86941061
N-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 134047768

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide (CID 86894333) is 2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide is C=CCN1CCC(NC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)CC1.
What is the InChIKey of 2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide?
The InChIKey is FGVZAKHYESQWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2/c1-4-9-25-10-7-15(8-11-25)23-20(27)18(13(2)3)24-19(26)16-6-5-14(21)12-17(16)22/h4-6,12-13,15,18H,1,7-11H2,2-3H3,(H,23,27)(H,24,26).
What are the key properties of 2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide?
2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide has a molecular weight of 412.36 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-methyl-1-oxo-1-[(1-prop-2-enylpiperidin-4-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 86894333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).