methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate

C21H29N3O3 — CID 113104756

IUPACmethyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(CCC3=CCCCC3)CC2)c1
InChIInChI=1S/C21H29N3O3/c1-27-20(25)18-8-5-9-19(16-18)22-21(26)24-14-12-23(13-15-24)11-10-17-6-3-2-4-7-17/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,22,26)
InChIKeyCYQXBGGCPXJUHZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.51
Rot. Bonds5

About methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate

methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 113104756) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID113104756
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Namemethyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(CCC3=CCCCC3)CC2)c1
InChIInChI=1S/C21H29N3O3/c1-27-20(25)18-8-5-9-19(16-18)22-21(26)24-14-12-23(13-15-24)11-10-17-6-3-2-4-7-17/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,22,26)
InChIKeyCYQXBGGCPXJUHZ-UHFFFAOYSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate
CID 113105249
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109289
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113073115
4-[2-(cyclohexen-1-yl)ethyl]-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 113104742
4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113104746
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
4-[2-(cyclohexen-1-yl)ethyl]-N-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113104743
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113073131
methyl 3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109152757
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113073116

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate (CID 113104756) is methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCN(CCC3=CCCCC3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is CYQXBGGCPXJUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-27-20(25)18-8-5-9-19(16-18)22-21(26)24-14-12-23(13-15-24)11-10-17-6-3-2-4-7-17/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,22,26).
What are the key properties of methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate?
methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 371.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113104756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).