[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate

C34H40N2O5 — CID 10627292

IUPAC[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIInChI=1S/C34H40N2O5/c1-3-4-5-6-10-19-35-34(38)40-29-16-11-13-26(22-29)25-36(2)20-12-21-39-28-17-18-30-31(37)24-32(41-33(30)23-28)27-14-8-7-9-15-27/h7-9,11,13-18,22-24H,3-6,10,12,19-21,25H2,1-2H3,(H,35,38)
InChIKeyOSYZGMFZNVGFEI-UHFFFAOYSA-N
MW556.70 g/mol
LogP7.42
Rot. Bonds15

About [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate

[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate (PubChem CID 10627292) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
PubChem CID10627292
Molecular FormulaC34H40N2O5
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC Name[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIInChI=1S/C34H40N2O5/c1-3-4-5-6-10-19-35-34(38)40-29-16-11-13-26(22-29)25-36(2)20-12-21-39-28-17-18-30-31(37)24-32(41-33(30)23-28)27-14-8-7-9-15-27/h7-9,11,13-18,22-24H,3-6,10,12,19-21,25H2,1-2H3,(H,35,38)
InChIKeyOSYZGMFZNVGFEI-UHFFFAOYSA-N
XLogP7.42
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 57.42
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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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-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
The IUPAC name of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate (CID 10627292) is [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
The canonical SMILES for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1.
What is the InChIKey of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
The InChIKey is OSYZGMFZNVGFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-3-4-5-6-10-19-35-34(38)40-29-16-11-13-26(22-29)25-36(2)20-12-21-39-28-17-18-30-31(37)24-32(41-33(30)23-28)27-14-8-7-9-15-27/h7-9,11,13-18,22-24H,3-6,10,12,19-21,25H2,1-2H3,(H,35,38).
What are the key properties of [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate?
[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate has a molecular weight of 556.70 g/mol, XLogP of 7.42, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-heptylcarbamate is sourced from PubChem (CID 10627292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).