methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate

C21H24N2O3 — CID 8642324

IUPACmethyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-16-5-3-4-6-19(16)15-22-11-13-23(14-12-22)20(24)17-7-9-18(10-8-17)21(25)26-2/h3-10H,11-15H2,1-2H3
InChIKeyAYCJVAMNXZGROO-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.74
Rot. Bonds4

About methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate

methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate (PubChem CID 8642324) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
PubChem CID8642324
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-16-5-3-4-6-19(16)15-22-11-13-23(14-12-22)20(24)17-7-9-18(10-8-17)21(25)26-2/h3-10H,11-15H2,1-2H3
InChIKeyAYCJVAMNXZGROO-UHFFFAOYSA-N
XLogP2.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
[4-[(4-methoxyphenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325642
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
(4-bromo-3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 27841153
2,3-dihydro-1H-inden-5-yl-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642471
N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30868024
1-[[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea
CID 9162618
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 30867814
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate (CID 8642324) is methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate?
The InChIKey is AYCJVAMNXZGROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-5-3-4-6-19(16)15-22-11-13-23(14-12-22)20(24)17-7-9-18(10-8-17)21(25)26-2/h3-10H,11-15H2,1-2H3.
What are the key properties of methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate?
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate has a molecular weight of 352.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 8642324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).