methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate

C20H21N5O3 — CID 86838396

IUPACmethyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)NCc2ccccc2-n2ccnc2)cc1
InChIInChI=1S/C20H21N5O3/c1-28-20(27)24-17-8-6-15(7-9-17)12-22-19(26)23-13-16-4-2-3-5-18(16)25-11-10-21-14-25/h2-11,14H,12-13H2,1H3,(H,24,27)(H2,22,23,26)
InChIKeyZKJJFUMBOYPGBE-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.05
Rot. Bonds6

About methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate

methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate (PubChem CID 86838396) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate
PubChem CID86838396
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namemethyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)NCc2ccccc2-n2ccnc2)cc1
InChIInChI=1S/C20H21N5O3/c1-28-20(27)24-17-8-6-15(7-9-17)12-22-19(26)23-13-16-4-2-3-5-18(16)25-11-10-21-14-25/h2-11,14H,12-13H2,1H3,(H,24,27)(H2,22,23,26)
InChIKeyZKJJFUMBOYPGBE-UHFFFAOYSA-N
XLogP3.05
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate (CID 86838396) is methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)NCc2ccccc2-n2ccnc2)cc1.
What is the InChIKey of methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate?
The InChIKey is ZKJJFUMBOYPGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-28-20(27)24-17-8-6-15(7-9-17)12-22-19(26)23-13-16-4-2-3-5-18(16)25-11-10-21-14-25/h2-11,14H,12-13H2,1H3,(H,24,27)(H2,22,23,26).
What are the key properties of methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate?
methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate has a molecular weight of 379.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 86838396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).