[3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate

C28H36N2O5 — CID 11800049

IUPAC[3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)ccoc3c2)c1
InChIInChI=1S/C28H36N2O5/c1-3-4-5-6-7-15-29-28(32)35-24-11-8-10-22(19-24)21-30(2)16-9-17-33-23-12-13-25-26(31)14-18-34-27(25)20-23/h8,10-14,18-20H,3-7,9,15-17,21H2,1-2H3,(H,29,32)
InChIKeyWXDDXVCVTMPRSH-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.75
Rot. Bonds14

About [3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate

[3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate (PubChem CID 11800049) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is [3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
PubChem CID11800049
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name[3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)ccoc3c2)c1
InChIInChI=1S/C28H36N2O5/c1-3-4-5-6-7-15-29-28(32)35-24-11-8-10-22(19-24)21-30(2)16-9-17-33-23-12-13-25-26(31)14-18-34-27(25)20-23/h8,10-14,18-20H,3-7,9,15-17,21H2,1-2H3,(H,29,32)
InChIKeyWXDDXVCVTMPRSH-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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
The IUPAC name of [3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate (CID 11800049) is [3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)ccoc3c2)c1.
What is the InChIKey of [3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
The InChIKey is WXDDXVCVTMPRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-3-4-5-6-7-15-29-28(32)35-24-11-8-10-22(19-24)21-30(2)16-9-17-33-23-12-13-25-26(31)14-18-34-27(25)20-23/h8,10-14,18-20H,3-7,9,15-17,21H2,1-2H3,(H,29,32).
What are the key properties of [3-[[methyl-[3-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
[3-[[methyl-[3-(4-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-(4-oxochromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate is sourced from PubChem (CID 11800049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).