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

C32H37N3O — CID 11576593

IUPAC9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide
SMILES[H]/N=C(/c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2Cc1ccccc1)N(CC)CC
InChIInChI=1S/C32H37N3O/c1-3-34(4-2)32(33)23-14-17-28-30(20-23)36-29-13-9-8-12-27(29)31(28)24-18-25-15-16-26(19-24)35(25)21-22-10-6-5-7-11-22/h5-14,17,20,24-26,31,33H,3-4,15-16,18-19,21H2,1-2H3/b33-32-
InChIKeyYOAIYVZQSKETMJ-KARKAFJISA-N
MW479.67 g/mol
LogP7.03
Rot. Bonds6

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

9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide (PubChem CID 11576593) has the molecular formula C32H37N3O and a molecular weight of 479.67 g/mol. Its IUPAC name is 9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide.

Molecular Properties

Compound Name9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide
PubChem CID11576593
Molecular FormulaC32H37N3O
Molecular Weight479.67 g/mol
Exact Mass479.29
IUPAC Name9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide
SMILES[H]/N=C(/c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2Cc1ccccc1)N(CC)CC
InChIInChI=1S/C32H37N3O/c1-3-34(4-2)32(33)23-14-17-28-30(20-23)36-29-13-9-8-12-27(29)31(28)24-18-25-15-16-26(19-24)35(25)21-22-10-6-5-7-11-22/h5-14,17,20,24-26,31,33H,3-4,15-16,18-19,21H2,1-2H3/b33-32-
InChIKeyYOAIYVZQSKETMJ-KARKAFJISA-N
XLogP7.03
TPSA39.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide?
The IUPAC name of 9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide (CID 11576593) is 9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide.
What is the SMILES notation for 9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide?
The canonical SMILES for 9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide is [H]/N=C(/c1ccc2c(c1)Oc1ccccc1C2C1CC2CCC(C1)N2Cc1ccccc1)N(CC)CC.
What is the InChIKey of 9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide?
The InChIKey is YOAIYVZQSKETMJ-KARKAFJISA-N. The full InChI is InChI=1S/C32H37N3O/c1-3-34(4-2)32(33)23-14-17-28-30(20-23)36-29-13-9-8-12-27(29)31(28)24-18-25-15-16-26(19-24)35(25)21-22-10-6-5-7-11-22/h5-14,17,20,24-26,31,33H,3-4,15-16,18-19,21H2,1-2H3/b33-32-.
What are the key properties of 9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide?
9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide has a molecular weight of 479.67 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide is sourced from PubChem (CID 11576593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).