4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

C21H31N3O3 — CID 113104746

IUPAC4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(CCC3=CCCCC3)CC2)c(OC)c1
InChIInChI=1S/C21H31N3O3/c1-26-18-8-9-19(20(16-18)27-2)22-21(25)24-14-12-23(13-15-24)11-10-17-6-4-3-5-7-17/h6,8-9,16H,3-5,7,10-15H2,1-2H3,(H,22,25)
InChIKeyGTGFMDGKZSJEBB-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.74
Rot. Bonds6

About 4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide

4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 113104746) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
PubChem CID113104746
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(CCC3=CCCCC3)CC2)c(OC)c1
InChIInChI=1S/C21H31N3O3/c1-26-18-8-9-19(20(16-18)27-2)22-21(25)24-14-12-23(13-15-24)11-10-17-6-4-3-5-7-17/h6,8-9,16H,3-5,7,10-15H2,1-2H3,(H,22,25)
InChIKeyGTGFMDGKZSJEBB-UHFFFAOYSA-N
XLogP3.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113104742
N-(2,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106186
4-[2-(cyclohexen-1-yl)ethyl]-N-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113104743
1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182408
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113073131
2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-(2,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109132856
methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113104756
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate
CID 7166434
N-(2,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 6464385
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109364496
N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2917650
N-(2,4-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108990292

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide (CID 113104746) is 4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(CCC3=CCCCC3)CC2)c(OC)c1.
What is the InChIKey of 4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is GTGFMDGKZSJEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-26-18-8-9-19(20(16-18)27-2)22-21(25)24-14-12-23(13-15-24)11-10-17-6-4-3-5-7-17/h6,8-9,16H,3-5,7,10-15H2,1-2H3,(H,22,25).
What are the key properties of 4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide?
4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113104746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).