(E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide

C25H37Cl2N3O — CID 92662572

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide
SMILESC[C@H]1CCCC[C@H]1N(C)C1CCN(CCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H37Cl2N3O/c1-19-6-3-4-7-24(19)29(2)22-12-16-30(17-13-22)15-5-14-28-25(31)11-9-20-8-10-21(26)18-23(20)27/h8-11,18-19,22,24H,3-7,12-17H2,1-2H3,(H,28,31)/b11-9+/t19-,24+/m0/s1
InChIKeyBAABIFGTXNHFLE-OATMUCBLSA-N
MW466.50 g/mol
LogP5.49
Rot. Bonds8

About (E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide (PubChem CID 92662572) has the molecular formula C25H37Cl2N3O and a molecular weight of 466.50 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide
PubChem CID92662572
Molecular FormulaC25H37Cl2N3O
Molecular Weight466.50 g/mol
Exact Mass465.23
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide
SMILESC[C@H]1CCCC[C@H]1N(C)C1CCN(CCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H37Cl2N3O/c1-19-6-3-4-7-24(19)29(2)22-12-16-30(17-13-22)15-5-14-28-25(31)11-9-20-8-10-21(26)18-23(20)27/h8-11,18-19,22,24H,3-7,12-17H2,1-2H3,(H,28,31)/b11-9+/t19-,24+/m0/s1
InChIKeyBAABIFGTXNHFLE-OATMUCBLSA-N
XLogP5.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-thiophen-2-ylprop-2-enamide
CID 126457232
(E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide
CID 45106232
(E)-N-[2-[4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 92662561
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-3-(3-chlorophenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide
CID 24789433
3-(2,4-dichlorophenyl)-N-(3-morpholin-4-ylpropylcarbamothioyl)prop-2-enamide
CID 4608649
(E)-3-(2,4-dichlorophenyl)-N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 9264474
(E)-N-(2-cyclopentylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 100754959
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
(E)-3-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318451
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169
(E)-3-(2,4-dichlorophenyl)-N-(2-hydroxycyclohexyl)-N-methylprop-2-enamide
CID 102635562

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide (CID 92662572) is (E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide is C[C@H]1CCCC[C@H]1N(C)C1CCN(CCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide?
The InChIKey is BAABIFGTXNHFLE-OATMUCBLSA-N. The full InChI is InChI=1S/C25H37Cl2N3O/c1-19-6-3-4-7-24(19)29(2)22-12-16-30(17-13-22)15-5-14-28-25(31)11-9-20-8-10-21(26)18-23(20)27/h8-11,18-19,22,24H,3-7,12-17H2,1-2H3,(H,28,31)/b11-9+/t19-,24+/m0/s1.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide has a molecular weight of 466.50 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 92662572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).