(3-methylphenyl) 4-methylpiperazine-1-carboxylate

C13H18N2O2 — CID 127542806

IUPAC(3-methylphenyl) 4-methylpiperazine-1-carboxylate
SMILESCc1cccc(OC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C13H18N2O2/c1-11-4-3-5-12(10-11)17-13(16)15-8-6-14(2)7-9-15/h3-5,10H,6-9H2,1-2H3
InChIKeyRVUDWZMZIWPEBH-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.74
Rot. Bonds1

About (3-methylphenyl) 4-methylpiperazine-1-carboxylate

(3-methylphenyl) 4-methylpiperazine-1-carboxylate (PubChem CID 127542806) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3-methylphenyl) 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 4-methylpiperazine-1-carboxylate
PubChem CID127542806
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3-methylphenyl) 4-methylpiperazine-1-carboxylate
SMILESCc1cccc(OC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C13H18N2O2/c1-11-4-3-5-12(10-11)17-13(16)15-8-6-14(2)7-9-15/h3-5,10H,6-9H2,1-2H3
InChIKeyRVUDWZMZIWPEBH-UHFFFAOYSA-N
XLogP1.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
(3-methylphenyl) 6-pyrrolidin-1-ylhexanoate
CID 142992823
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl) 3-aminopropanoate
CID 82111471
2-(3-methylphenoxy)-N-(1-methylpiperidin-4-yl)acetamide
CID 47114454
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 24712422
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-methylpiperazine-1-carboxylate?
The IUPAC name of (3-methylphenyl) 4-methylpiperazine-1-carboxylate (CID 127542806) is (3-methylphenyl) 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for (3-methylphenyl) 4-methylpiperazine-1-carboxylate?
The canonical SMILES for (3-methylphenyl) 4-methylpiperazine-1-carboxylate is Cc1cccc(OC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of (3-methylphenyl) 4-methylpiperazine-1-carboxylate?
The InChIKey is RVUDWZMZIWPEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11-4-3-5-12(10-11)17-13(16)15-8-6-14(2)7-9-15/h3-5,10H,6-9H2,1-2H3.
What are the key properties of (3-methylphenyl) 4-methylpiperazine-1-carboxylate?
(3-methylphenyl) 4-methylpiperazine-1-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 127542806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).