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

C20H23N3O3 — CID 30857065

IUPACmethyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C20H23N3O3/c1-22-11-13-23(14-12-22)18-9-7-17(8-10-18)21-19(24)15-3-5-16(6-4-15)20(25)26-2/h3-10H,11-14H2,1-2H3,(H,21,24)
InChIKeyBHXWDDLDHKMSRD-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.48
Rot. Bonds4

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

methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate (PubChem CID 30857065) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
PubChem CID30857065
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C20H23N3O3/c1-22-11-13-23(14-12-22)18-9-7-17(8-10-18)21-19(24)15-3-5-16(6-4-15)20(25)26-2/h3-10H,11-14H2,1-2H3,(H,21,24)
InChIKeyBHXWDDLDHKMSRD-UHFFFAOYSA-N
XLogP2.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.48
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

methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010179
4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043983
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
methyl 5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]thiophene-2-carboxylate
CID 134050303
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxopyridine-3-carboxamide
CID 110693106
ethane;4-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 142608117
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride
CID 129012193
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
4-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53279951

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate (CID 30857065) is methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate?
The InChIKey is BHXWDDLDHKMSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22-11-13-23(14-12-22)18-9-7-17(8-10-18)21-19(24)15-3-5-16(6-4-15)20(25)26-2/h3-10H,11-14H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate?
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate has a molecular weight of 353.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 30857065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).