methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate

C21H24N4O3 — CID 71627328

IUPACmethyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(/N=C2/CN(C)CCN2C)c(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C21H24N4O3/c1-24-11-12-25(2)19(14-24)23-18-10-9-15(21(27)28-3)13-17(18)20(26)22-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,22,26)/b23-19-
InChIKeyUTPWYBBWALNFIF-NMWGTECJSA-N
MW380.45 g/mol
LogP2.63
Rot. Bonds4

About methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate

methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate (PubChem CID 71627328) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate
PubChem CID71627328
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namemethyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(/N=C2/CN(C)CCN2C)c(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C21H24N4O3/c1-24-11-12-25(2)19(14-24)23-18-10-9-15(21(27)28-3)13-17(18)20(26)22-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,22,26)/b23-19-
InChIKeyUTPWYBBWALNFIF-NMWGTECJSA-N
XLogP2.63
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate?
The IUPAC name of methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate (CID 71627328) is methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate is COC(=O)c1ccc(/N=C2/CN(C)CCN2C)c(C(=O)Nc2ccccc2)c1.
What is the InChIKey of methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate?
The InChIKey is UTPWYBBWALNFIF-NMWGTECJSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-24-11-12-25(2)19(14-24)23-18-10-9-15(21(27)28-3)13-17(18)20(26)22-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,22,26)/b23-19-.
What are the key properties of methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate?
methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate has a molecular weight of 380.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,4-dimethylpiperazin-2-ylidene)amino]-3-(phenylcarbamoyl)benzoate is sourced from PubChem (CID 71627328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).