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

C28H30N2O5 — CID 10695859

IUPAC[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIInChI=1S/C28H30N2O5/c1-19(2)30(18-20-8-6-9-22(16-20)34-28(32)29-3)14-7-15-33-21-12-13-24-26(17-21)35-25-11-5-4-10-23(25)27(24)31/h4-6,8-13,16-17,19H,7,14-15,18H2,1-3H3,(H,29,32)
InChIKeyZYUCOMLJCQLLSP-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.34
Rot. Bonds9

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

[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate (PubChem CID 10695859) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate
PubChem CID10695859
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIInChI=1S/C28H30N2O5/c1-19(2)30(18-20-8-6-9-22(16-20)34-28(32)29-3)14-7-15-33-21-12-13-24-26(17-21)35-25-11-5-4-10-23(25)27(24)31/h4-6,8-13,16-17,19H,7,14-15,18H2,1-3H3,(H,29,32)
InChIKeyZYUCOMLJCQLLSP-UHFFFAOYSA-N
XLogP5.34
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.34
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-methylcarbamate?
The IUPAC name of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate (CID 10695859) is [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate is CNC(=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-methylcarbamate?
The InChIKey is ZYUCOMLJCQLLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-19(2)30(18-20-8-6-9-22(16-20)34-28(32)29-3)14-7-15-33-21-12-13-24-26(17-21)35-25-11-5-4-10-23(25)27(24)31/h4-6,8-13,16-17,19H,7,14-15,18H2,1-3H3,(H,29,32).
What are the key properties of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate?
[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-methylcarbamate has a molecular weight of 474.56 g/mol, XLogP of 5.34, 9 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-methylcarbamate is sourced from PubChem (CID 10695859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).