[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate

C22H24N2O5 — CID 10836516

IUPAC[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C22H24N2O5/c1-23-22(26)28-19-6-3-5-16(13-19)15-24(2)11-4-12-27-18-9-7-17-8-10-21(25)29-20(17)14-18/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,23,26)
InChIKeyXVJDMVSHDMGRQA-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.41
Rot. Bonds8

About [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 10836516) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID10836516
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C22H24N2O5/c1-23-22(26)28-19-6-3-5-16(13-19)15-24(2)11-4-12-27-18-9-7-17-8-10-21(25)29-20(17)14-18/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,23,26)
InChIKeyXVJDMVSHDMGRQA-UHFFFAOYSA-N
XLogP3.41
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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({4-[(9-oxo-9H-xanthen-3-yl)oxy]butyl})amino]methyl}phenyl N-methylcarbamate hydrochloride
CID 10529304
3-{[methyl({6-[(9-oxo-9H-xanthen-3-yl)oxy]hexyl})amino]methyl}phenyl N-methylcarbamate
CID 10097011
3-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propyl)amino)methyl]phenyl N-methylcarbamate hydrochloride
CID 10553759
3-{[methyl({3-[(4-oxo-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-propylcarbamate hydrochloride
CID 10575968
3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-butylcarbamate hydrochloride
CID 10578606
3-{[methyl({3-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]propyl})amino]methyl}phenyl N-heptylcarbamate hydrochloride
CID 10627292

Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate (CID 10836516) is [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1.
What is the InChIKey of [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is XVJDMVSHDMGRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-23-22(26)28-19-6-3-5-16(13-19)15-24(2)11-4-12-27-18-9-7-17-8-10-21(25)29-20(17)14-18/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,23,26).
What are the key properties of [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 396.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 10836516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).