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

C33H40N2O5 — CID 10840993

IUPAC[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C33H40N2O5/c1-3-4-5-6-9-19-34-33(37)39-27-14-12-13-25(22-27)24-35(2)20-10-11-21-38-26-17-18-29-31(23-26)40-30-16-8-7-15-28(30)32(29)36/h7-8,12-18,22-23H,3-6,9-11,19-21,24H2,1-2H3,(H,34,37)
InChIKeyQRKHDRGNICJNHM-UHFFFAOYSA-N
MW544.69 g/mol
LogP7.30
Rot. Bonds15

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

[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate (PubChem CID 10840993) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate
PubChem CID10840993
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Name[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C33H40N2O5/c1-3-4-5-6-9-19-34-33(37)39-27-14-12-13-25(22-27)24-35(2)20-10-11-21-38-26-17-18-29-31(23-26)40-30-16-8-7-15-28(30)32(29)36/h7-8,12-18,22-23H,3-6,9-11,19-21,24H2,1-2H3,(H,34,37)
InChIKeyQRKHDRGNICJNHM-UHFFFAOYSA-N
XLogP7.30
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 57.30
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-heptylcarbamate?
The IUPAC name of [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate (CID 10840993) is [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate?
The canonical SMILES for [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate is CCCCCCCNC(=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-heptylcarbamate?
The InChIKey is QRKHDRGNICJNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-3-4-5-6-9-19-34-33(37)39-27-14-12-13-25(22-27)24-35(2)20-10-11-21-38-26-17-18-29-31(23-26)40-30-16-8-7-15-28(30)32(29)36/h7-8,12-18,22-23H,3-6,9-11,19-21,24H2,1-2H3,(H,34,37).
What are the key properties of [3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate?
[3-[[methyl-[4-(9-oxoxanthen-3-yl)oxybutyl]amino]methyl]phenyl] N-heptylcarbamate has a molecular weight of 544.69 g/mol, XLogP of 7.30, 15 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-heptylcarbamate is sourced from PubChem (CID 10840993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).