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

C28H36N2O5 — CID 11800047

IUPAC[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C28H36N2O5/c1-3-4-5-6-7-16-29-28(32)34-25-11-8-10-22(19-25)21-30(2)17-9-18-33-24-14-12-23-13-15-27(31)35-26(23)20-24/h8,10-15,19-20H,3-7,9,16-18,21H2,1-2H3,(H,29,32)
InChIKeyFTRXEEOTFGUKHN-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.75
Rot. Bonds14

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

[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate (PubChem CID 11800047) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
PubChem CID11800047
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C28H36N2O5/c1-3-4-5-6-7-16-29-28(32)34-25-11-8-10-22(19-25)21-30(2)17-9-18-33-24-14-12-23-13-15-27(31)35-26(23)20-24/h8,10-15,19-20H,3-7,9,16-18,21H2,1-2H3,(H,29,32)
InChIKeyFTRXEEOTFGUKHN-UHFFFAOYSA-N
XLogP5.75
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.75
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({7-[(9-oxo-9H-xanthen-3-yl)oxy]heptyl})amino]methyl}phenyl N-methylcarbamate
CID 10896395
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-heptylcarbamate hydrochloride
CID 10840993
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-[({3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}(propan-2-yl)amino)methyl]phenyl N-heptylcarbamate hydrochloride
CID 10555466
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-heptylcarbamate?
The IUPAC name of [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate (CID 11800047) is [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate is CCCCCCCNC(=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-heptylcarbamate?
The InChIKey is FTRXEEOTFGUKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-3-4-5-6-7-16-29-28(32)34-25-11-8-10-22(19-25)21-30(2)17-9-18-33-24-14-12-23-13-15-27(31)35-26(23)20-24/h8,10-15,19-20H,3-7,9,16-18,21H2,1-2H3,(H,29,32).
What are the key properties of [3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
[3-[[methyl-[3-(2-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate has a molecular weight of 480.61 g/mol, XLogP of 5.75, 14 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-heptylcarbamate is sourced from PubChem (CID 11800047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).