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

C31H28N2O5 — CID 11800701

IUPAC[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate
SMILESCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)Nc2ccccc2)c1
InChIInChI=1S/C31H28N2O5/c1-33(21-22-9-7-12-25(19-22)37-31(35)32-23-10-3-2-4-11-23)17-8-18-36-24-15-16-27-29(20-24)38-28-14-6-5-13-26(28)30(27)34/h2-7,9-16,19-20H,8,17-18,21H2,1H3,(H,32,35)
InChIKeyJLIDJRGQAIERBG-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.46
Rot. Bonds9

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

[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate (PubChem CID 11800701) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate
PubChem CID11800701
Molecular FormulaC31H28N2O5
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Name[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate
SMILESCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)Nc2ccccc2)c1
InChIInChI=1S/C31H28N2O5/c1-33(21-22-9-7-12-25(19-22)37-31(35)32-23-10-3-2-4-11-23)17-8-18-36-24-15-16-27-29(20-24)38-28-14-6-5-13-26(28)30(27)34/h2-7,9-16,19-20H,8,17-18,21H2,1H3,(H,32,35)
InChIKeyJLIDJRGQAIERBG-UHFFFAOYSA-N
XLogP6.46
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.46
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-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate?
The IUPAC name of [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate (CID 11800701) is [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate is CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)Nc2ccccc2)c1.
What is the InChIKey of [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate?
The InChIKey is JLIDJRGQAIERBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-33(21-22-9-7-12-25(19-22)37-31(35)32-23-10-3-2-4-11-23)17-8-18-36-24-15-16-27-29(20-24)38-28-14-6-5-13-26(28)30(27)34/h2-7,9-16,19-20H,8,17-18,21H2,1H3,(H,32,35).
What are the key properties of [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate?
[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate has a molecular weight of 508.57 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-phenylcarbamate is sourced from PubChem (CID 11800701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).