[3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate

C29H32N2O5 — CID 10097011

IUPAC[3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C29H32N2O5/c1-30-29(33)35-23-11-9-10-21(18-23)20-31(2)16-7-3-4-8-17-34-22-14-15-25-27(19-22)36-26-13-6-5-12-24(26)28(25)32/h5-6,9-15,18-19H,3-4,7-8,16-17,20H2,1-2H3,(H,30,33)
InChIKeyZCJVEAQKQPJJOE-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.74
Rot. Bonds11

About [3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 10097011) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is [3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID10097011
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name[3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C29H32N2O5/c1-30-29(33)35-23-11-9-10-21(18-23)20-31(2)16-7-3-4-8-17-34-22-14-15-25-27(19-22)36-26-13-6-5-12-24(26)28(25)32/h5-6,9-15,18-19H,3-4,7-8,16-17,20H2,1-2H3,(H,30,33)
InChIKeyZCJVEAQKQPJJOE-UHFFFAOYSA-N
XLogP5.74
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.74
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-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate (CID 10097011) is [3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.
What is the InChIKey of [3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is ZCJVEAQKQPJJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-30-29(33)35-23-11-9-10-21(18-23)20-31(2)16-7-3-4-8-17-34-22-14-15-25-27(19-22)36-26-13-6-5-12-24(26)28(25)32/h5-6,9-15,18-19H,3-4,7-8,16-17,20H2,1-2H3,(H,30,33).
What are the key properties of [3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 488.58 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[6-(9-oxoxanthen-3-yl)oxyhexyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10097011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).