methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate

C21H26N2O5 — CID 113213815

IUPACmethyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCC(C)(C)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26N2O5/c1-21(2,15-8-11-17(26-3)18(12-15)27-4)13-22-20(25)23-16-9-6-14(7-10-16)19(24)28-5/h6-12H,13H2,1-5H3,(H2,22,23,25)
InChIKeyKVSMYQFOEZJSSK-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.59
Rot. Bonds7

About methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate

methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate (PubChem CID 113213815) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate
PubChem CID113213815
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCC(C)(C)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26N2O5/c1-21(2,15-8-11-17(26-3)18(12-15)27-4)13-22-20(25)23-16-9-6-14(7-10-16)19(24)28-5/h6-12H,13H2,1-5H3,(H2,22,23,25)
InChIKeyKVSMYQFOEZJSSK-UHFFFAOYSA-N
XLogP3.59
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetylphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
CID 113213810
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
CID 113213805
1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
CID 113213830
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(2-ethoxyphenyl)urea
CID 113213798
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,4-difluorobenzamide
CID 110445671
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
ethyl 4-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoylamino]benzoate
CID 113213509
1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213625
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
3,4-dimethoxy-N-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]benzamide
CID 67546361
1-(4-ethoxyphenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213639

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate (CID 113213815) is methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NCC(C)(C)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate?
The InChIKey is KVSMYQFOEZJSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,15-8-11-17(26-3)18(12-15)27-4)13-22-20(25)23-16-9-6-14(7-10-16)19(24)28-5/h6-12H,13H2,1-5H3,(H2,22,23,25).
What are the key properties of methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate?
methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate has a molecular weight of 386.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate is sourced from PubChem (CID 113213815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).