3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one

C25H40ClN3O — CID 142918343

IUPAC3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one
SMILESCC(C)CNCC1(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3)CC2)CCCCC1
InChIInChI=1S/C25H40ClN3O/c1-20(2)18-27-19-25(11-5-4-6-12-25)29-15-13-28(14-16-29)24(30)21(3)17-22-7-9-23(26)10-8-22/h7-10,20-21,27H,4-6,11-19H2,1-3H3
InChIKeyRPJAREMWTSFSBM-UHFFFAOYSA-N
MW434.07 g/mol
LogP4.61
Rot. Bonds8

About 3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one

3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one (PubChem CID 142918343) has the molecular formula C25H40ClN3O and a molecular weight of 434.07 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one
PubChem CID142918343
Molecular FormulaC25H40ClN3O
Molecular Weight434.07 g/mol
Exact Mass433.29
IUPAC Name3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one
SMILESCC(C)CNCC1(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3)CC2)CCCCC1
InChIInChI=1S/C25H40ClN3O/c1-20(2)18-27-19-25(11-5-4-6-12-25)29-15-13-28(14-16-29)24(30)21(3)17-22-7-9-23(26)10-8-22/h7-10,20-21,27H,4-6,11-19H2,1-3H3
InChIKeyRPJAREMWTSFSBM-UHFFFAOYSA-N
XLogP4.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.07
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one (CID 142918343) is 3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one is CC(C)CNCC1(N2CCN(C(=O)C(C)Cc3ccc(Cl)cc3)CC2)CCCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one?
The InChIKey is RPJAREMWTSFSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClN3O/c1-20(2)18-27-19-25(11-5-4-6-12-25)29-15-13-28(14-16-29)24(30)21(3)17-22-7-9-23(26)10-8-22/h7-10,20-21,27H,4-6,11-19H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one?
3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one has a molecular weight of 434.07 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-methyl-1-[4-[1-[(2-methylpropylamino)methyl]cyclohexyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 142918343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).