methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

C21H25N3O4 — CID 4896727

IUPACmethyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2OC)c1
InChIInChI=1S/C21H25N3O4/c1-23-10-12-24(13-11-23)18-9-8-15(21(26)28-3)14-17(18)22-20(25)16-6-4-5-7-19(16)27-2/h4-9,14H,10-13H2,1-3H3,(H,22,25)
InChIKeyAHVOQULTHNWDRI-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.49
Rot. Bonds5

About methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 4896727) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID4896727
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2OC)c1
InChIInChI=1S/C21H25N3O4/c1-23-10-12-24(13-11-23)18-9-8-15(21(26)28-3)14-17(18)22-20(25)16-6-4-5-7-19(16)27-2/h4-9,14H,10-13H2,1-3H3,(H,22,25)
InChIKeyAHVOQULTHNWDRI-UHFFFAOYSA-N
XLogP2.49
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
2-methoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 935026
methyl 3-[(2,6-dimethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313751
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17099087
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 7329217
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
methyl 4-chloro-3-[(2-methoxybenzoyl)amino]benzoate
CID 926199

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 4896727) is methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccccc2OC)c1.
What is the InChIKey of methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is AHVOQULTHNWDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-23-10-12-24(13-11-23)18-9-8-15(21(26)28-3)14-17(18)22-20(25)16-6-4-5-7-19(16)27-2/h4-9,14H,10-13H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 383.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 4896727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).