4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide

C21H31N3O2 — CID 113104742

IUPAC4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1CCN(CCC2=CCCCC2)CC1
InChIInChI=1S/C21H31N3O2/c1-17-8-9-20(26-2)19(16-17)22-21(25)24-14-12-23(13-15-24)11-10-18-6-4-3-5-7-18/h6,8-9,16H,3-5,7,10-15H2,1-2H3,(H,22,25)
InChIKeyFCOBSXFNBMWYHH-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.04
Rot. Bonds5

About 4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide

4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide (PubChem CID 113104742) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
PubChem CID113104742
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1CCN(CCC2=CCCCC2)CC1
InChIInChI=1S/C21H31N3O2/c1-17-8-9-20(26-2)19(16-17)22-21(25)24-14-12-23(13-15-24)11-10-18-6-4-3-5-7-18/h6,8-9,16H,3-5,7,10-15H2,1-2H3,(H,22,25)
InChIKeyFCOBSXFNBMWYHH-UHFFFAOYSA-N
XLogP4.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113104746
4-[2-(4-fluorophenyl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113109129
N-(2-methoxy-5-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6465919
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113073131
4-[2-(2-fluorophenyl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113108977
4-[2-(cyclohexen-1-yl)ethyl]-N-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113104743
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113104852
methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113104756
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113073116
N-(2-methoxy-5-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185489
4-[2-(butan-2-ylamino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 55696263
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113073115

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide (CID 113104742) is 4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide is COc1ccc(C)cc1NC(=O)N1CCN(CCC2=CCCCC2)CC1.
What is the InChIKey of 4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide?
The InChIKey is FCOBSXFNBMWYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-17-8-9-20(26-2)19(16-17)22-21(25)24-14-12-23(13-15-24)11-10-18-6-4-3-5-7-18/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-methoxy-5-methylphenyl)piperazine-1-carboxamide?
4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113104742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).