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

C31H36N2O5 — CID 10768189

IUPAC[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIInChI=1S/C31H36N2O5/c1-4-5-16-32-31(35)37-25-11-8-10-23(19-25)21-33(22(2)3)17-9-18-36-24-14-15-27-29(20-24)38-28-13-7-6-12-26(28)30(27)34/h6-8,10-15,19-20,22H,4-5,9,16-18,21H2,1-3H3,(H,32,35)
InChIKeyDEJGKDQNTHLAEV-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.51
Rot. Bonds12

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

[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate (PubChem CID 10768189) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate
PubChem CID10768189
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
InChIInChI=1S/C31H36N2O5/c1-4-5-16-32-31(35)37-25-11-8-10-23(19-25)21-33(22(2)3)17-9-18-36-24-14-15-27-29(20-24)38-28-13-7-6-12-26(28)30(27)34/h6-8,10-15,19-20,22H,4-5,9,16-18,21H2,1-3H3,(H,32,35)
InChIKeyDEJGKDQNTHLAEV-UHFFFAOYSA-N
XLogP6.51
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.51
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-butylcarbamate?
The IUPAC name of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate (CID 10768189) is [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate.
What is the SMILES notation for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate?
The canonical SMILES for [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate is CCCCNC(=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-butylcarbamate?
The InChIKey is DEJGKDQNTHLAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-4-5-16-32-31(35)37-25-11-8-10-23(19-25)21-33(22(2)3)17-9-18-36-24-14-15-27-29(20-24)38-28-13-7-6-12-26(28)30(27)34/h6-8,10-15,19-20,22H,4-5,9,16-18,21H2,1-3H3,(H,32,35).
What are the key properties of [3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate?
[3-[[3-(9-oxoxanthen-3-yl)oxypropyl-propan-2-ylamino]methyl]phenyl] N-butylcarbamate has a molecular weight of 516.64 g/mol, XLogP of 6.51, 12 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-butylcarbamate is sourced from PubChem (CID 10768189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).