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

C25H37Cl2N3O — CID 44522093

IUPAC3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide
SMILESCC1CCCCC1N(C)C1CCN(CCCNC(=O)C=Cc2ccc(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)
InChIKeyBAABIFGTXNHFLE-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.49
Rot. Bonds8

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

3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide (PubChem CID 44522093) has the molecular formula C25H37Cl2N3O and a molecular weight of 466.50 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide
PubChem CID44522093
Molecular FormulaC25H37Cl2N3O
Molecular Weight466.50 g/mol
Exact Mass465.23
IUPAC Name3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide
SMILESCC1CCCCC1N(C)C1CCN(CCCNC(=O)C=Cc2ccc(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)
InChIKeyBAABIFGTXNHFLE-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide (CID 44522093) is 3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide is CC1CCCCC1N(C)C1CCN(CCCNC(=O)C=Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide?
The InChIKey is BAABIFGTXNHFLE-UHFFFAOYSA-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).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide?
3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(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 3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 44522093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).