methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate

C21H25N3O3 — CID 108743743

IUPACmethyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H25N3O3/c1-23-10-12-24(13-11-23)15-16-6-8-19(9-7-16)22-20(25)17-4-3-5-18(14-17)21(26)27-2/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)
InChIKeyVUISUEVJCGCLLA-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.47
Rot. Bonds5

About methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate

methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate (PubChem CID 108743743) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
PubChem CID108743743
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1
InChIInChI=1S/C21H25N3O3/c1-23-10-12-24(13-11-23)15-16-6-8-19(9-7-16)22-20(25)17-4-3-5-18(14-17)21(26)27-2/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)
InChIKeyVUISUEVJCGCLLA-UHFFFAOYSA-N
XLogP2.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108765955
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55843395
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
CID 17175247
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide
CID 55778199
[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl] 4-[4-[(3-methoxycarbonylbenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 118967635
methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate (CID 108743743) is methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1.
What is the InChIKey of methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate?
The InChIKey is VUISUEVJCGCLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-23-10-12-24(13-11-23)15-16-6-8-19(9-7-16)22-20(25)17-4-3-5-18(14-17)21(26)27-2/h3-9,14H,10-13,15H2,1-2H3,(H,22,25).
What are the key properties of methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate?
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate has a molecular weight of 367.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 108743743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).