methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate

C14H20N2O2 — CID 890890

IUPACmethyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C14H20N2O2/c1-11-4-5-13(10-12(11)2)15-6-8-16(9-7-15)14(17)18-3/h4-5,10H,6-9H2,1-3H3
InChIKeyORWUTZSBMBWAAT-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.19
Rot. Bonds1

About methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate

methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate (PubChem CID 890890) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate
PubChem CID890890
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C14H20N2O2/c1-11-4-5-13(10-12(11)2)15-6-8-16(9-7-15)14(17)18-3/h4-5,10H,6-9H2,1-3H3
InChIKeyORWUTZSBMBWAAT-UHFFFAOYSA-N
XLogP2.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Xylyl)piperazine
CID 2723782
tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 22061016
N-(3,4-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 856321
4-(2,3-Dimethylphenyl)piperazinyl piperidyl ketone
CID 889032
Methyl 3-methyl-4-(4-methylphenyl)-1-piperazinecarboxylate
CID 2970657
1-(3,4-Dimethylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 6468665
Ethyl 4-(2,3-dimethylphenyl)-1-piperazinecarboxylate
CID 888012
1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-2-methyl-1-propanone
CID 897293
1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]ethanone
CID 670741
1-(4-Diethylaminobenzyl)-4-n-hexyl-2,3-dioxopiperazine
CID 100732
Quinoxaline, 1,2,3,4-tetrahydro-1,4-diacryloyl-6,7-dimethyl-
CID 96553
Methyl 2-(4-phenylphenyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3233004

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate (CID 890890) is methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(C)c(C)c2)CC1.
What is the InChIKey of methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate?
The InChIKey is ORWUTZSBMBWAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-4-5-13(10-12(11)2)15-6-8-16(9-7-15)14(17)18-3/h4-5,10H,6-9H2,1-3H3.
What are the key properties of methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate?
methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 890890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).