[3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate

C28H30N2O5 — CID 10672184

IUPAC[3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C28H30N2O5/c1-29-28(32)34-22-10-8-9-20(17-22)19-30(2)15-6-3-7-16-33-21-13-14-24-26(18-21)35-25-12-5-4-11-23(25)27(24)31/h4-5,8-14,17-18H,3,6-7,15-16,19H2,1-2H3,(H,29,32)
InChIKeyYVQQQWJNOUYSPP-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.35
Rot. Bonds10

About [3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 10672184) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is [3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID10672184
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name[3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C28H30N2O5/c1-29-28(32)34-22-10-8-9-20(17-22)19-30(2)15-6-3-7-16-33-21-13-14-24-26(18-21)35-25-12-5-4-11-23(25)27(24)31/h4-5,8-14,17-18H,3,6-7,15-16,19H2,1-2H3,(H,29,32)
InChIKeyYVQQQWJNOUYSPP-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-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate (CID 10672184) is [3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.
What is the InChIKey of [3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is YVQQQWJNOUYSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-29-28(32)34-22-10-8-9-20(17-22)19-30(2)15-6-3-7-16-33-21-13-14-24-26(18-21)35-25-12-5-4-11-23(25)27(24)31/h4-5,8-14,17-18H,3,6-7,15-16,19H2,1-2H3,(H,29,32).
What are the key properties of [3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]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-[[methyl-[5-(9-oxoxanthen-3-yl)oxypentyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10672184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).