[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate

C34H42N2O5 — CID 10555466

IUPAC[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIInChI=1S/C34H42N2O5/c1-4-5-6-7-10-19-35-34(38)40-28-14-11-13-26(22-28)24-36(25(2)3)20-12-21-39-27-17-18-30-32(23-27)41-31-16-9-8-15-29(31)33(30)37/h8-9,11,13-18,22-23,25H,4-7,10,12,19-21,24H2,1-3H3,(H,35,38)
InChIKeyBYFZVGVLIHTPKE-UHFFFAOYSA-N
MW558.72 g/mol
LogP7.68
Rot. Bonds15

About [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate

[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate (PubChem CID 10555466) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate
PubChem CID10555466
Molecular FormulaC34H42N2O5
Molecular Weight558.72 g/mol
Exact Mass558.31
IUPAC Name[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIInChI=1S/C34H42N2O5/c1-4-5-6-7-10-19-35-34(38)40-28-14-11-13-26(22-28)24-36(25(2)3)20-12-21-39-27-17-18-30-32(23-27)41-31-16-9-8-15-29(31)33(30)37/h8-9,11,13-18,22-23,25H,4-7,10,12,19-21,24H2,1-3H3,(H,35,38)
InChIKeyBYFZVGVLIHTPKE-UHFFFAOYSA-N
XLogP7.68
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 57.68
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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Frequently Asked Questions

What is the IUPAC name of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate?
The IUPAC name of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate (CID 10555466) is [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate?
The canonical SMILES for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1.
What is the InChIKey of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate?
The InChIKey is BYFZVGVLIHTPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-4-5-6-7-10-19-35-34(38)40-28-14-11-13-26(22-28)24-36(25(2)3)20-12-21-39-27-17-18-30-32(23-27)41-31-16-9-8-15-29(31)33(30)37/h8-9,11,13-18,22-23,25H,4-7,10,12,19-21,24H2,1-3H3,(H,35,38).
What are the key properties of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate?
[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate has a molecular weight of 558.72 g/mol, XLogP of 7.68, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-heptylcarbamate is sourced from PubChem (CID 10555466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).