9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide

C25H31N3O — CID 11653974

IUPAC9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide
SMILES[H]/N=C(/c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2)N(CC)CC
InChIInChI=1S/C25H31N3O/c1-3-28(4-2)25(26)16-9-12-21-23(15-16)29-22-8-6-5-7-20(22)24(21)17-13-18-10-11-19(14-17)27-18/h5-9,12,15,17-19,24,26-27H,3-4,10-11,13-14H2,1-2H3/b26-25-
InChIKeyVQAWTPVFKNRBKA-QPLCGJKRSA-N
MW389.54 g/mol
LogP5.12
Rot. Bonds4

About 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide

9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide (PubChem CID 11653974) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide.

Molecular Properties

Compound Name9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide
PubChem CID11653974
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide
SMILES[H]/N=C(/c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2)N(CC)CC
InChIInChI=1S/C25H31N3O/c1-3-28(4-2)25(26)16-9-12-21-23(15-16)29-22-8-6-5-7-20(22)24(21)17-13-18-10-11-19(14-17)27-18/h5-9,12,15,17-19,24,26-27H,3-4,10-11,13-14H2,1-2H3/b26-25-
InChIKeyVQAWTPVFKNRBKA-QPLCGJKRSA-N
XLogP5.12
TPSA48.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide?
The IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide (CID 11653974) is 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide.
What is the SMILES notation for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide?
The canonical SMILES for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide is [H]/N=C(/c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2)N(CC)CC.
What is the InChIKey of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide?
The InChIKey is VQAWTPVFKNRBKA-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O/c1-3-28(4-2)25(26)16-9-12-21-23(15-16)29-22-8-6-5-7-20(22)24(21)17-13-18-10-11-19(14-17)27-18/h5-9,12,15,17-19,24,26-27H,3-4,10-11,13-14H2,1-2H3/b26-25-.
What are the key properties of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide?
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide has a molecular weight of 389.54 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide is sourced from PubChem (CID 11653974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).