N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide

C22H25N5O — CID 143424525

IUPACN'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide
SMILESCN(N)/N=C(\N)c1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2
InChIInChI=1S/C22H25N5O/c1-27(24)26-22(23)13-6-9-18-20(12-13)28-19-5-3-2-4-17(19)21(18)14-10-15-7-8-16(11-14)25-15/h2-6,9,12,15-16,25H,7-8,10-11,24H2,1H3,(H2,23,26)
InChIKeyVYKCITKFYGLHTB-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.93
Rot. Bonds2

About N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide

N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide (PubChem CID 143424525) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide
PubChem CID143424525
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC NameN'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide
SMILESCN(N)/N=C(\N)c1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2
InChIInChI=1S/C22H25N5O/c1-27(24)26-22(23)13-6-9-18-20(12-13)28-19-5-3-2-4-17(19)21(18)14-10-15-7-8-16(11-14)25-15/h2-6,9,12,15-16,25H,7-8,10-11,24H2,1H3,(H2,23,26)
InChIKeyVYKCITKFYGLHTB-UHFFFAOYSA-N
XLogP2.93
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-[8-(2,2,2-Trifluoro-acetyl)-8-aza-bicyclo[3.2.1]oct-3-ylidene]-9H-xanthene-3-carboxamidine
CID 57725311
N-amino-N'-methyl-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide
CID 143424523
N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide;ethane
CID 143424549
2,2,2-Trifluoro-1-[3-[3-(2-methyl-1,3-dihydrotetrazol-5-yl)xanthen-9-ylidene]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 163726590
N'-amino-9-[8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-ylidene]xanthene-3-carboximidamide
CID 143424550
4-[3-(1H-Tetrazol-5-yl)-9H-xanthen-9-yl]-piperidine
CID 11493695
9-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-9H-xanthene-3-carboximidamide
CID 11576593
3-[3-(1H-Tetrazol-5-yl)-9H-xanthen-9-yl]-8-aza-bicyclo[3.2.1]octane
CID 11639065
9-(8-Aza-bicyclo[3.2.1]oct-3-yl)-N,N-diethyl-9H-xanthene-3-carboxamidine
CID 11653974
N,N-Diethyl-9-piperidin-4-yl-9H-xanthene-3-carboxamidine
CID 11717529
N,N-diethyl-9-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-9H-xanthene-3-carboximidamide
CID 11720171
3-[9-(8-azabicyclo[3.2.1]octan-3-ylidene)-5-methoxyxanthen-3-yl]-2H-1,2,4-oxadiazole-5-thione
CID 57725310

Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide?
The IUPAC name of N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide (CID 143424525) is N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide.
What is the SMILES notation for N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide?
The canonical SMILES for N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide is CN(N)/N=C(\N)c1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2.
What is the InChIKey of N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide?
The InChIKey is VYKCITKFYGLHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-27(24)26-22(23)13-6-9-18-20(12-13)28-19-5-3-2-4-17(19)21(18)14-10-15-7-8-16(11-14)25-15/h2-6,9,12,15-16,25H,7-8,10-11,24H2,1H3,(H2,23,26).
What are the key properties of N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide?
N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide has a molecular weight of 375.48 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthene-3-carboximidamide is sourced from PubChem (CID 143424525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).