N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide

C24H31Cl2N3O2 — CID 175603646

IUPACN-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide
SMILESCC1(NC(=O)c2ccco2)CCC(C(C)(c2cccc(Cl)c2Cl)N2CCNCC2)CC1
InChIInChI=1S/C24H31Cl2N3O2/c1-23(28-22(30)20-7-4-16-31-20)10-8-17(9-11-23)24(2,29-14-12-27-13-15-29)18-5-3-6-19(25)21(18)26/h3-7,16-17,27H,8-15H2,1-2H3,(H,28,30)
InChIKeyLYQBLOXKCNIRNA-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.09
Rot. Bonds5

About N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide

N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide (PubChem CID 175603646) has the molecular formula C24H31Cl2N3O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide
PubChem CID175603646
Molecular FormulaC24H31Cl2N3O2
Molecular Weight464.44 g/mol
Exact Mass463.18
IUPAC NameN-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide
SMILESCC1(NC(=O)c2ccco2)CCC(C(C)(c2cccc(Cl)c2Cl)N2CCNCC2)CC1
InChIInChI=1S/C24H31Cl2N3O2/c1-23(28-22(30)20-7-4-16-31-20)10-8-17(9-11-23)24(2,29-14-12-27-13-15-29)18-5-3-6-19(25)21(18)26/h3-7,16-17,27H,8-15H2,1-2H3,(H,28,30)
InChIKeyLYQBLOXKCNIRNA-UHFFFAOYSA-N
XLogP5.09
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide?
The IUPAC name of N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide (CID 175603646) is N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide is CC1(NC(=O)c2ccco2)CCC(C(C)(c2cccc(Cl)c2Cl)N2CCNCC2)CC1.
What is the InChIKey of N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide?
The InChIKey is LYQBLOXKCNIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O2/c1-23(28-22(30)20-7-4-16-31-20)10-8-17(9-11-23)24(2,29-14-12-27-13-15-29)18-5-3-6-19(25)21(18)26/h3-7,16-17,27H,8-15H2,1-2H3,(H,28,30).
What are the key properties of N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide?
N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide has a molecular weight of 464.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,3-dichlorophenyl)-1-piperazin-1-ylethyl]-1-methylcyclohexyl]furan-2-carboxamide is sourced from PubChem (CID 175603646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).