methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate

C14H20N4O3 — CID 971531

IUPACmethyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NN1CCN(C)CC1
InChIInChI=1S/C14H20N4O3/c1-17-7-9-18(10-8-17)16-14(20)15-12-6-4-3-5-11(12)13(19)21-2/h3-6H,7-10H2,1-2H3,(H2,15,16,20)
InChIKeyICPIUIDUNFCMSO-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.76
Rot. Bonds3

About methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate

methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate (PubChem CID 971531) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate
PubChem CID971531
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Namemethyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NN1CCN(C)CC1
InChIInChI=1S/C14H20N4O3/c1-17-7-9-18(10-8-17)16-14(20)15-12-6-4-3-5-11(12)13(19)21-2/h3-6H,7-10H2,1-2H3,(H2,15,16,20)
InChIKeyICPIUIDUNFCMSO-UHFFFAOYSA-N
XLogP0.76
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524502
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
2-(morpholin-4-ylcarbamoylamino)benzoic acid
CID 83020338
methyl 2-[[3-(4-methylpiperazin-1-yl)quinoxaline-2-carbonyl]amino]benzoate
CID 46365225
methyl 2-(thiophen-2-ylcarbamoylamino)benzoate
CID 3235857
methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate
CID 109018375
methyl 2-[(2-methylpropan-2-yl)oxycarbamoylamino]benzoate
CID 87422659
2-formamido-N-(4-methylpiperazin-1-yl)benzamide
CID 168653894
methyl 2-[(1-ethylpiperidin-4-yl)carbamoylamino]benzoate
CID 6465197
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
CID 108959939

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate (CID 971531) is methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NN1CCN(C)CC1.
What is the InChIKey of methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate?
The InChIKey is ICPIUIDUNFCMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-17-7-9-18(10-8-17)16-14(20)15-12-6-4-3-5-11(12)13(19)21-2/h3-6H,7-10H2,1-2H3,(H2,15,16,20).
What are the key properties of methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate?
methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate has a molecular weight of 292.34 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate is sourced from PubChem (CID 971531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).