[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate

C27H28N2O5 — CID 10529304

IUPAC[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C27H28N2O5/c1-28-27(31)33-21-9-7-8-19(16-21)18-29(2)14-5-6-15-32-20-12-13-23-25(17-20)34-24-11-4-3-10-22(24)26(23)30/h3-4,7-13,16-17H,5-6,14-15,18H2,1-2H3,(H,28,31)
InChIKeyKBOSVOZLQUMJKM-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.96
Rot. Bonds9

About [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 10529304) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID10529304
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C27H28N2O5/c1-28-27(31)33-21-9-7-8-19(16-21)18-29(2)14-5-6-15-32-20-12-13-23-25(17-20)34-24-11-4-3-10-22(24)26(23)30/h3-4,7-13,16-17H,5-6,14-15,18H2,1-2H3,(H,28,31)
InChIKeyKBOSVOZLQUMJKM-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-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate (CID 10529304) is [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.
What is the InChIKey of [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is KBOSVOZLQUMJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-28-27(31)33-21-9-7-8-19(16-21)18-29(2)14-5-6-15-32-20-12-13-23-25(17-20)34-24-11-4-3-10-22(24)26(23)30/h3-4,7-13,16-17H,5-6,14-15,18H2,1-2H3,(H,28,31).
What are the key properties of [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]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-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10529304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).