2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide

C21H26ClFN4O3 — CID 46179602

IUPAC2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
SMILESCOc1cc(N)c(/C(N)=N/c2ccc(F)c(Cl)c2)cc1OCCCN1CCOCC1
InChIInChI=1S/C21H26ClFN4O3/c1-28-19-13-18(24)15(21(25)26-14-3-4-17(23)16(22)11-14)12-20(19)30-8-2-5-27-6-9-29-10-7-27/h3-4,11-13H,2,5-10,24H2,1H3,(H2,25,26)
InChIKeyOKWCHMSVEFFKHE-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.21
Rot. Bonds8

About 2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide

2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide (PubChem CID 46179602) has the molecular formula C21H26ClFN4O3 and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
PubChem CID46179602
Molecular FormulaC21H26ClFN4O3
Molecular Weight436.92 g/mol
Exact Mass436.17
IUPAC Name2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
SMILESCOc1cc(N)c(/C(N)=N/c2ccc(F)c(Cl)c2)cc1OCCCN1CCOCC1
InChIInChI=1S/C21H26ClFN4O3/c1-28-19-13-18(24)15(21(25)26-14-3-4-17(23)16(22)11-14)12-20(19)30-8-2-5-27-6-9-29-10-7-27/h3-4,11-13H,2,5-10,24H2,1H3,(H2,25,26)
InChIKeyOKWCHMSVEFFKHE-UHFFFAOYSA-N
XLogP3.21
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4,5-difluorophenyl)-(2-chlorophenyl)methanone;[2-amino-5-fluoro-4-(3-morpholin-4-ylpropoxy)phenyl]-(2-chlorophenyl)methanone
CID 157172448
N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide
CID 89400079
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-propylquinazolin-4-amine
CID 171345695
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
ethyl 2-amino-4-fluoro-5-(3-morpholin-4-ylpropoxy)benzoate
CID 59198226
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-[6-amino-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 10457581
3-chloro-4-fluoro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 23646074

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide?
The IUPAC name of 2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide (CID 46179602) is 2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide.
What is the SMILES notation for 2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide?
The canonical SMILES for 2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide is COc1cc(N)c(/C(N)=N/c2ccc(F)c(Cl)c2)cc1OCCCN1CCOCC1.
What is the InChIKey of 2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide?
The InChIKey is OKWCHMSVEFFKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O3/c1-28-19-13-18(24)15(21(25)26-14-3-4-17(23)16(22)11-14)12-20(19)30-8-2-5-27-6-9-29-10-7-27/h3-4,11-13H,2,5-10,24H2,1H3,(H2,25,26).
What are the key properties of 2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide?
2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide has a molecular weight of 436.92 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide is sourced from PubChem (CID 46179602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).