[carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate

C17H16N2O5 — CID 154118447

IUPAC[carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate
SMILESCCOC(=O)ON(C(N)=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H16N2O5/c1-2-22-17(21)24-19(16(18)20)15-11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)15/h3-10,15H,2H2,1H3,(H2,18,20)
InChIKeyZMVSSZXBSXSLRP-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.35
Rot. Bonds2

About [carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate

[carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate (PubChem CID 154118447) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate.

Molecular Properties

Compound Name[carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate
PubChem CID154118447
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate
SMILESCCOC(=O)ON(C(N)=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H16N2O5/c1-2-22-17(21)24-19(16(18)20)15-11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)15/h3-10,15H,2H2,1H3,(H2,18,20)
InChIKeyZMVSSZXBSXSLRP-UHFFFAOYSA-N
XLogP3.35
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
ethyl 4H-chromene-4-carboxylate
CID 91620312
3-[methyl(9H-xanthen-9-yl)amino]propanoic acid
CID 65063528
ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 134923745
ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate
CID 6923286
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl 3-(9H-xanthene-9-carbonylamino)benzoate
CID 1344960
ethyl (9S)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-9H-xanthene-9-carboxylate
CID 70968289
ethyl 5,6-dihydro-[1]benzoxepino[3,2-c]pyridine-6-carboxylate
CID 165410270
ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate
CID 134849802

Frequently Asked Questions

What is the IUPAC name of [carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate?
The IUPAC name of [carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate (CID 154118447) is [carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate.
What is the SMILES notation for [carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate?
The canonical SMILES for [carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate is CCOC(=O)ON(C(N)=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate?
The InChIKey is ZMVSSZXBSXSLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-2-22-17(21)24-19(16(18)20)15-11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)15/h3-10,15H,2H2,1H3,(H2,18,20).
What are the key properties of [carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate?
[carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate has a molecular weight of 328.32 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate is sourced from PubChem (CID 154118447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).