[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate

C34H42N2O5 — CID 10651118

IUPAC[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C34H42N2O5/c1-3-5-6-7-10-19-35-34(38)40-28-14-11-13-26(23-28)25-36(20-4-2)21-12-22-39-27-17-18-30-32(24-27)41-31-16-9-8-15-29(31)33(30)37/h8-9,11,13-18,23-24H,3-7,10,12,19-22,25H2,1-2H3,(H,35,38)
InChIKeyHRPDJVVNKMLFLZ-UHFFFAOYSA-N
MW558.72 g/mol
LogP7.69
Rot. Bonds16

About [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate

[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate (PubChem CID 10651118) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate
PubChem CID10651118
Molecular FormulaC34H42N2O5
Molecular Weight558.72 g/mol
Exact Mass558.31
IUPAC Name[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C34H42N2O5/c1-3-5-6-7-10-19-35-34(38)40-28-14-11-13-26(23-28)25-36(20-4-2)21-12-22-39-27-17-18-30-32(24-27)41-31-16-9-8-15-29(31)33(30)37/h8-9,11,13-18,23-24H,3-7,10,12,19-22,25H2,1-2H3,(H,35,38)
InChIKeyHRPDJVVNKMLFLZ-UHFFFAOYSA-N
XLogP7.69
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 57.69
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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Related Compounds

3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10553699
Xanthostigmine
CID 10765787
3-{[ethyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-methylcarbamate
CID 10647656
3-{[methyl({5-[(9-oxo-9H-xanthen-3-yl)oxy]pentyl})amino]methyl}phenyl N-methylcarbamate
CID 10672184
3-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propan-2-yl)amino)methyl]phenyl N-methylcarbamate
CID 10695859
3-{[methyl({7-[(9-oxo-9H-xanthen-3-yl)oxy]heptyl})amino]methyl}phenyl N-methylcarbamate
CID 10896395
3-{[methyl(7-{[(2Z)-3-oxo-2-(3,4,5-trimethoxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}heptyl)amino]methyl}phenyl methylcarbamate
CID 11365562
3-{[methyl({5-[(9-oxo-9H-xanthen-3-yl)oxy]pentyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10507720
3-{[methyl({4-[(9-oxo-9H-xanthen-3-yl)oxy]butyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10529304
3-{[methyl({4-[(9-oxo-9H-xanthen-3-yl)oxy]butyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10840993
3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-phenylcarbamate hydrochloride
CID 11800701
3-{[methyl({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl})amino]methyl}phenyl N-[9-(morpholin-4-yl)nonyl]carbamate
CID 9961034

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate?
The IUPAC name of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate (CID 10651118) is [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate?
The canonical SMILES for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.
What is the InChIKey of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate?
The InChIKey is HRPDJVVNKMLFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-3-5-6-7-10-19-35-34(38)40-28-14-11-13-26(23-28)25-36(20-4-2)21-12-22-39-27-17-18-30-32(24-27)41-31-16-9-8-15-29(31)33(30)37/h8-9,11,13-18,23-24H,3-7,10,12,19-22,25H2,1-2H3,(H,35,38).
What are the key properties of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate?
[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate has a molecular weight of 558.72 g/mol, XLogP of 7.69, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propylamino]methyl]phenyl] N-heptylcarbamate is sourced from PubChem (CID 10651118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).