N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide

C16H24ClFN4O — CID 134108665

IUPACN'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide
SMILESCC(C)(CN)C/N=C(/Nc1ccc(F)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C16H24ClFN4O/c1-16(2,10-19)11-20-15(22-5-7-23-8-6-22)21-12-3-4-14(18)13(17)9-12/h3-4,9H,5-8,10-11,19H2,1-2H3,(H,20,21)
InChIKeyHHSCXLWBVAECBA-UHFFFAOYSA-N
MW342.85 g/mol
LogP2.56
Rot. Bonds4

About N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide

N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide (PubChem CID 134108665) has the molecular formula C16H24ClFN4O and a molecular weight of 342.85 g/mol. Its IUPAC name is N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide
PubChem CID134108665
Molecular FormulaC16H24ClFN4O
Molecular Weight342.85 g/mol
Exact Mass342.16
IUPAC NameN'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide
SMILESCC(C)(CN)C/N=C(/Nc1ccc(F)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C16H24ClFN4O/c1-16(2,10-19)11-20-15(22-5-7-23-8-6-22)21-12-3-4-14(18)13(17)9-12/h3-4,9H,5-8,10-11,19H2,1-2H3,(H,20,21)
InChIKeyHHSCXLWBVAECBA-UHFFFAOYSA-N
XLogP2.56
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.56
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'}

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Related Compounds

N'-(3-amino-2,2-dimethylpropyl)-N-(3-fluorophenyl)morpholine-4-carboximidamide
CID 134121985
2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-propan-2-ylguanidine
CID 134108655
2-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)guanidine
CID 134108664
N-(3-chloro-4-fluorophenyl)-3-imino-5-methyl-N'-(2-morpholin-4-ylethyl)-1,2-thiazole-2-carboximidamide
CID 17132630
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)thiourea
CID 9095606
N-(4-chlorophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide
CID 177488704
2-(3-chloro-4-fluoroanilino)-1-morpholin-4-ylpropan-1-one
CID 78907264
1-[4-(aminomethyl)oxane-4-carbonyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 120932978
[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109365604
(2R)-N-(3-chloro-4-fluorophenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide
CID 95715007
N-(4-chloro-3-fluorophenyl)morpholine-4-carboxamide
CID 47223545
1-(3-aminopropanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119325792

Frequently Asked Questions

What is the IUPAC name of N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide?
The IUPAC name of N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide (CID 134108665) is N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide.
What is the SMILES notation for N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide?
The canonical SMILES for N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide is CC(C)(CN)C/N=C(/Nc1ccc(F)c(Cl)c1)N1CCOCC1.
What is the InChIKey of N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide?
The InChIKey is HHSCXLWBVAECBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN4O/c1-16(2,10-19)11-20-15(22-5-7-23-8-6-22)21-12-3-4-14(18)13(17)9-12/h3-4,9H,5-8,10-11,19H2,1-2H3,(H,20,21).
What are the key properties of N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide?
N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide has a molecular weight of 342.85 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-amino-2,2-dimethylpropyl)-N-(3-chloro-4-fluorophenyl)morpholine-4-carboximidamide is sourced from PubChem (CID 134108665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).