N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide

C19H29FN4O2 — CID 170736294

IUPACN'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide
SMILESCC(ON)C1CCc2cc(/C(N)=N/CC3(F)CCC(N)CC3)ccc2O1
InChIInChI=1S/C19H29FN4O2/c1-12(26-23)16-4-2-13-10-14(3-5-17(13)25-16)18(22)24-11-19(20)8-6-15(21)7-9-19/h3,5,10,12,15-16H,2,4,6-9,11,21,23H2,1H3,(H2,22,24)
InChIKeyZPAMCCKOJSSVDU-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.97
Rot. Bonds5

About N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide

N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide (PubChem CID 170736294) has the molecular formula C19H29FN4O2 and a molecular weight of 364.47 g/mol. Its IUPAC name is N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide.

Molecular Properties

Compound NameN'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide
PubChem CID170736294
Molecular FormulaC19H29FN4O2
Molecular Weight364.47 g/mol
Exact Mass364.23
IUPAC NameN'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide
SMILESCC(ON)C1CCc2cc(/C(N)=N/CC3(F)CCC(N)CC3)ccc2O1
InChIInChI=1S/C19H29FN4O2/c1-12(26-23)16-4-2-13-10-14(3-5-17(13)25-16)18(22)24-11-19(20)8-6-15(21)7-9-19/h3,5,10,12,15-16H,2,4,6-9,11,21,23H2,1H3,(H2,22,24)
InChIKeyZPAMCCKOJSSVDU-UHFFFAOYSA-N
XLogP1.97
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
The IUPAC name of N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide (CID 170736294) is N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide.
What is the SMILES notation for N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
The canonical SMILES for N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide is CC(ON)C1CCc2cc(/C(N)=N/CC3(F)CCC(N)CC3)ccc2O1.
What is the InChIKey of N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
The InChIKey is ZPAMCCKOJSSVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O2/c1-12(26-23)16-4-2-13-10-14(3-5-17(13)25-16)18(22)24-11-19(20)8-6-15(21)7-9-19/h3,5,10,12,15-16H,2,4,6-9,11,21,23H2,1H3,(H2,22,24).
What are the key properties of N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide has a molecular weight of 364.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide is sourced from PubChem (CID 170736294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).