methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate

C22H27N3O3 — CID 36563389

IUPACmethyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(C(=O)OC)cc3)c(C)c2)CC1
InChIInChI=1S/C22H27N3O3/c1-4-24-11-13-25(14-12-24)19-9-10-20(16(2)15-19)23-21(26)17-5-7-18(8-6-17)22(27)28-3/h5-10,15H,4,11-14H2,1-3H3,(H,23,26)
InChIKeyHSWHODAOXVJTJK-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.18
Rot. Bonds5

About methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate

methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate (PubChem CID 36563389) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
PubChem CID36563389
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(C(=O)OC)cc3)c(C)c2)CC1
InChIInChI=1S/C22H27N3O3/c1-4-24-11-13-25(14-12-24)19-9-10-20(16(2)15-19)23-21(26)17-5-7-18(8-6-17)22(27)28-3/h5-10,15H,4,11-14H2,1-3H3,(H,23,26)
InChIKeyHSWHODAOXVJTJK-UHFFFAOYSA-N
XLogP3.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 36565155
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
3-ethoxy-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methoxybenzamide
CID 36564372
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methoxypyridine-3-carboxamide
CID 36566710
4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 34193952
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]thiophene-3-carboxamide
CID 78802774
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 46404460
2-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]quinoline-6-carboxamide
CID 55731125
4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55560107
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 36565838
4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157583

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate (CID 36563389) is methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate is CCN1CCN(c2ccc(NC(=O)c3ccc(C(=O)OC)cc3)c(C)c2)CC1.
What is the InChIKey of methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate?
The InChIKey is HSWHODAOXVJTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-24-11-13-25(14-12-24)19-9-10-20(16(2)15-19)23-21(26)17-5-7-18(8-6-17)22(27)28-3/h5-10,15H,4,11-14H2,1-3H3,(H,23,26).
What are the key properties of methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate?
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate is sourced from PubChem (CID 36563389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).