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

C29H32N2O5 — CID 10648705

IUPAC[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C29H32N2O5/c1-3-4-15-30-29(33)35-23-10-7-9-21(18-23)20-31(2)16-8-17-34-22-13-14-25-27(19-22)36-26-12-6-5-11-24(26)28(25)32/h5-7,9-14,18-19H,3-4,8,15-17,20H2,1-2H3,(H,30,33)
InChIKeyXXYOHHNGEKCFAK-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.74
Rot. Bonds11

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

[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate (PubChem CID 10648705) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
PubChem CID10648705
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIInChI=1S/C29H32N2O5/c1-3-4-15-30-29(33)35-23-10-7-9-21(18-23)20-31(2)16-8-17-34-22-13-14-25-27(19-22)36-26-12-6-5-11-24(26)28(25)32/h5-7,9-14,18-19H,3-4,8,15-17,20H2,1-2H3,(H,30,33)
InChIKeyXXYOHHNGEKCFAK-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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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-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The IUPAC name of [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate (CID 10648705) is [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate is CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.
What is the InChIKey of [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
The InChIKey is XXYOHHNGEKCFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-3-4-15-30-29(33)35-23-10-7-9-21(18-23)20-31(2)16-8-17-34-22-13-14-25-27(19-22)36-26-12-6-5-11-24(26)28(25)32/h5-7,9-14,18-19H,3-4,8,15-17,20H2,1-2H3,(H,30,33).
What are the key properties of [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate?
[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate 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-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-butylcarbamate is sourced from PubChem (CID 10648705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).