4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide

C21H25N3O2 — CID 167850936

IUPAC4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide
SMILESCc1ccc(C)c(CN2CCN(C(=O)c3ccc(C(N)=O)cc3)CC2)c1
InChIInChI=1S/C21H25N3O2/c1-15-3-4-16(2)19(13-15)14-23-9-11-24(12-10-23)21(26)18-7-5-17(6-8-18)20(22)25/h3-8,13H,9-12,14H2,1-2H3,(H2,22,25)
InChIKeyBFIDFUUQSLWGOR-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.36
Rot. Bonds4

About 4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide

4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide (PubChem CID 167850936) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide.

Molecular Properties

Compound Name4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide
PubChem CID167850936
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide
SMILESCc1ccc(C)c(CN2CCN(C(=O)c3ccc(C(N)=O)cc3)CC2)c1
InChIInChI=1S/C21H25N3O2/c1-15-3-4-16(2)19(13-15)14-23-9-11-24(12-10-23)21(26)18-7-5-17(6-8-18)20(22)25/h3-8,13H,9-12,14H2,1-2H3,(H2,22,25)
InChIKeyBFIDFUUQSLWGOR-UHFFFAOYSA-N
XLogP2.36
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethoxyphenyl)-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]methanone
CID 110399171
[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 110399164
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
2-(2,5-dimethylphenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110802397
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63335952
1-(2,5-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 110366584
2-(2,5-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110802481
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
2-[4-(4-carbamoylbenzoyl)piperazin-1-yl]acetic acid
CID 43521327
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide?
The IUPAC name of 4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide (CID 167850936) is 4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide.
What is the SMILES notation for 4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide?
The canonical SMILES for 4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide is Cc1ccc(C)c(CN2CCN(C(=O)c3ccc(C(N)=O)cc3)CC2)c1.
What is the InChIKey of 4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide?
The InChIKey is BFIDFUUQSLWGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-3-4-16(2)19(13-15)14-23-9-11-24(12-10-23)21(26)18-7-5-17(6-8-18)20(22)25/h3-8,13H,9-12,14H2,1-2H3,(H2,22,25).
What are the key properties of 4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide?
4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide has a molecular weight of 351.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide is sourced from PubChem (CID 167850936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).