[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate

C27H28N2O5 — CID 10647656

IUPAC[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIInChI=1S/C27H28N2O5/c1-3-29(18-19-8-6-9-21(16-19)33-27(31)28-2)14-7-15-32-20-12-13-23-25(17-20)34-24-11-5-4-10-22(24)26(23)30/h4-6,8-13,16-17H,3,7,14-15,18H2,1-2H3,(H,28,31)
InChIKeyHXQCOCVRUGEICR-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.96
Rot. Bonds9

About [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 10647656) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID10647656
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIInChI=1S/C27H28N2O5/c1-3-29(18-19-8-6-9-21(16-19)33-27(31)28-2)14-7-15-32-20-12-13-23-25(17-20)34-24-11-5-4-10-22(24)26(23)30/h4-6,8-13,16-17H,3,7,14-15,18H2,1-2H3,(H,28,31)
InChIKeyHXQCOCVRUGEICR-UHFFFAOYSA-N
XLogP4.96
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate (CID 10647656) is [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate is CCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1.
What is the InChIKey of [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is HXQCOCVRUGEICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-29(18-19-8-6-9-21(16-19)33-27(31)28-2)14-7-15-32-20-12-13-23-25(17-20)34-24-11-5-4-10-22(24)26(23)30/h4-6,8-13,16-17H,3,7,14-15,18H2,1-2H3,(H,28,31).
What are the key properties of [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 460.53 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[ethyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10647656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).