ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate

C21H25N3O5 — CID 67455942

IUPACethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cccc(CN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H25N3O5/c1-3-28-19(25)13-22-20(26)23-18-11-7-10-17(12-18)14-24(2)21(27)29-15-16-8-5-4-6-9-16/h4-12H,3,13-15H2,1-2H3,(H2,22,23,26)
InChIKeyZOECFYHFKOGSFR-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.14
Rot. Bonds8

About ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate

ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate (PubChem CID 67455942) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate
PubChem CID67455942
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cccc(CN(C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H25N3O5/c1-3-28-19(25)13-22-20(26)23-18-11-7-10-17(12-18)14-24(2)21(27)29-15-16-8-5-4-6-9-16/h4-12H,3,13-15H2,1-2H3,(H2,22,23,26)
InChIKeyZOECFYHFKOGSFR-UHFFFAOYSA-N
XLogP3.14
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
2-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoylamino]acetic acid
CID 142638455
ethyl 2-[(3-propan-2-ylphenyl)carbamoylamino]acetate
CID 43385028
ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate
CID 5240482
N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide
CID 95168016
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647
ethyl 2-[[2-(phenylcarbamoyl)phenyl]carbamoylamino]acetate
CID 12735876
ethyl 2-[(3,4-difluorophenyl)carbamoylamino]acetate
CID 17174426
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
2-[(3-ethylphenyl)carbamoylamino]acetamide
CID 144801383
tert-butyl N-[[3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55932685
ethyl 2-[(4-fluoro-3-methylphenyl)carbamoylamino]acetate
CID 62813455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate (CID 67455942) is ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cccc(CN(C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate?
The InChIKey is ZOECFYHFKOGSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-28-19(25)13-22-20(26)23-18-11-7-10-17(12-18)14-24(2)21(27)29-15-16-8-5-4-6-9-16/h4-12H,3,13-15H2,1-2H3,(H2,22,23,26).
What are the key properties of ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate?
ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate has a molecular weight of 399.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 67455942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).