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

C28H30N2O5 — CID 10553759

IUPAC[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate
SMILESCCCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIInChI=1S/C28H30N2O5/c1-3-14-30(19-20-8-6-9-22(17-20)34-28(32)29-2)15-7-16-33-21-12-13-24-26(18-21)35-25-11-5-4-10-23(25)27(24)31/h4-6,8-13,17-18H,3,7,14-16,19H2,1-2H3,(H,29,32)
InChIKeyLGGHQISBZXMDCF-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.35
Rot. Bonds10

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

[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate (PubChem CID 10553759) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate
PubChem CID10553759
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate
SMILESCCCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIInChI=1S/C28H30N2O5/c1-3-14-30(19-20-8-6-9-22(17-20)34-28(32)29-2)15-7-16-33-21-12-13-24-26(18-21)35-25-11-5-4-10-23(25)27(24)31/h4-6,8-13,17-18H,3,7,14-16,19H2,1-2H3,(H,29,32)
InChIKeyLGGHQISBZXMDCF-UHFFFAOYSA-N
XLogP5.35
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.35
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-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate (CID 10553759) is [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate is CCCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1.
What is the InChIKey of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate?
The InChIKey is LGGHQISBZXMDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-3-14-30(19-20-8-6-9-22(17-20)34-28(32)29-2)15-7-16-33-21-12-13-24-26(18-21)35-25-11-5-4-10-23(25)27(24)31/h4-6,8-13,17-18H,3,7,14-16,19H2,1-2H3,(H,29,32).
What are the key properties of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate?
[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate has a molecular weight of 474.56 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10553759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).