2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate

C16H21N3O6 — CID 140520575

IUPAC2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate
SMILES[H]/N=C(/NC(=O)OCCOC(=O)Cc1ccccc1)N(C)CC(=O)OC
InChIInChI=1S/C16H21N3O6/c1-19(11-14(21)23-2)15(17)18-16(22)25-9-8-24-13(20)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H2,17,18,22)
InChIKeyDHBIAHKFSJYPLJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.54
Rot. Bonds7

About 2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate

2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate (PubChem CID 140520575) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate.

Molecular Properties

Compound Name2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate
PubChem CID140520575
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate
SMILES[H]/N=C(/NC(=O)OCCOC(=O)Cc1ccccc1)N(C)CC(=O)OC
InChIInChI=1S/C16H21N3O6/c1-19(11-14(21)23-2)15(17)18-16(22)25-9-8-24-13(20)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H2,17,18,22)
InChIKeyDHBIAHKFSJYPLJ-UHFFFAOYSA-N
XLogP0.54
TPSA118.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid
CID 140520563
4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520529
4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520569
2-[methyl-[N-[2-methyl-3-(2-phenylacetyl)oxypropoxy]carbonylcarbamimidoyl]amino]butanoic acid
CID 173166074
[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate
CID 140520501
[1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate
CID 140520556
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
CID 172801156
CID 172801156
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
2-methoxyethyl N-(benzenecarboximidoyl)carbamate
CID 173285751
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate?
The IUPAC name of 2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate (CID 140520575) is 2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate.
What is the SMILES notation for 2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate?
The canonical SMILES for 2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate is [H]/N=C(/NC(=O)OCCOC(=O)Cc1ccccc1)N(C)CC(=O)OC.
What is the InChIKey of 2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate?
The InChIKey is DHBIAHKFSJYPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-19(11-14(21)23-2)15(17)18-16(22)25-9-8-24-13(20)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H2,17,18,22).
What are the key properties of 2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate?
2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate has a molecular weight of 351.36 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate is sourced from PubChem (CID 140520575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).