N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide

C21H31N3O2 — CID 2494835

IUPACN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
SMILESCc1cccc(N2CCN(C(=O)CNC(=O)C3CCCCC3)CC2)c1C
InChIInChI=1S/C21H31N3O2/c1-16-7-6-10-19(17(16)2)23-11-13-24(14-12-23)20(25)15-22-21(26)18-8-4-3-5-9-18/h6-7,10,18H,3-5,8-9,11-15H2,1-2H3,(H,22,26)
InChIKeyKVWDOHRRXBNMCA-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.65
Rot. Bonds4

About N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 2494835) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
PubChem CID2494835
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
SMILESCc1cccc(N2CCN(C(=O)CNC(=O)C3CCCCC3)CC2)c1C
InChIInChI=1S/C21H31N3O2/c1-16-7-6-10-19(17(16)2)23-11-13-24(14-12-23)20(25)15-22-21(26)18-8-4-3-5-9-18/h6-7,10,18H,3-5,8-9,11-15H2,1-2H3,(H,22,26)
InChIKeyKVWDOHRRXBNMCA-UHFFFAOYSA-N
XLogP2.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide (CID 2494835) is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide is Cc1cccc(N2CCN(C(=O)CNC(=O)C3CCCCC3)CC2)c1C.
What is the InChIKey of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is KVWDOHRRXBNMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-7-6-10-19(17(16)2)23-11-13-24(14-12-23)20(25)15-22-21(26)18-8-4-3-5-9-18/h6-7,10,18H,3-5,8-9,11-15H2,1-2H3,(H,22,26).
What are the key properties of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide?
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 357.50 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 2494835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).