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

C27H28N2O3 — CID 46100480

IUPACmethyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C27H28N2O3/c1-20-8-10-22(11-9-20)25(21-6-4-3-5-7-21)28-16-18-29(19-17-28)26(30)23-12-14-24(15-13-23)27(31)32-2/h3-15,25H,16-19H2,1-2H3
InChIKeyUBGOFCDSJDUWOV-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.33
Rot. Bonds5

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

methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate (PubChem CID 46100480) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
PubChem CID46100480
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namemethyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C27H28N2O3/c1-20-8-10-22(11-9-20)25(21-6-4-3-5-7-21)28-16-18-29(19-17-28)26(30)23-12-14-24(15-13-23)27(31)32-2/h3-15,25H,16-19H2,1-2H3
InChIKeyUBGOFCDSJDUWOV-UHFFFAOYSA-N
XLogP4.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
CID 24550836
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 4666883
4-(4-benzhydrylpiperazine-1-carbonyl)-N-hydroxybenzamide
CID 10158784
(2,6-dichlorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100045
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2972888
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 4948233
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate (CID 46100480) is methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate?
The InChIKey is UBGOFCDSJDUWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-20-8-10-22(11-9-20)25(21-6-4-3-5-7-21)28-16-18-29(19-17-28)26(30)23-12-14-24(15-13-23)27(31)32-2/h3-15,25H,16-19H2,1-2H3.
What are the key properties of methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate?
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate has a molecular weight of 428.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 46100480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).