N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide

C23H27FN4O3 — CID 123573737

IUPACN-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
SMILES[H]/N=C(\c1ccc(OC)cc1)C(CCc1ccc(F)cc1)C(=O)/N=C(\N)N1CCOCC1
InChIInChI=1S/C23H27FN4O3/c1-30-19-9-5-17(6-10-19)21(25)20(11-4-16-2-7-18(24)8-3-16)22(29)27-23(26)28-12-14-31-15-13-28/h2-3,5-10,20,25H,4,11-15H2,1H3,(H2,26,27,29)/b25-21+
InChIKeyROLOYBVKMBNTCI-NJNXFGOHSA-N
MW426.49 g/mol
LogP2.62
Rot. Bonds7

About N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide

N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide (PubChem CID 123573737) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide.

Molecular Properties

Compound NameN-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
PubChem CID123573737
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC NameN-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
SMILES[H]/N=C(\c1ccc(OC)cc1)C(CCc1ccc(F)cc1)C(=O)/N=C(\N)N1CCOCC1
InChIInChI=1S/C23H27FN4O3/c1-30-19-9-5-17(6-10-19)21(25)20(11-4-16-2-7-18(24)8-3-16)22(29)27-23(26)28-12-14-31-15-13-28/h2-3,5-10,20,25H,4,11-15H2,1H3,(H2,26,27,29)/b25-21+
InChIKeyROLOYBVKMBNTCI-NJNXFGOHSA-N
XLogP2.62
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-(4-ethoxybenzyl)-3-morpholino-1,2,4-triazin-5(4H)-one
CID 135561218
6-(4-ethoxybenzyl)-3-((2-morpholinoethyl)amino)-1,2,4-triazin-5(4H)-one
CID 135561239
2-[5-(4-ethoxyphenyl)-4-methyl-6-morpholin-4-yl-3,4-dihydropyridin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 68100191
N-(4,5-dihydro-1H-imidazol-2-yl)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
CID 123150889
N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
CID 123465493
2-[6-(1-but-2-ynoylpiperidin-4-yl)-1,4,5,6-tetrahydropyrimidin-2-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-3-imino-N-methylpropanamide
CID 123843414
N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
CID 123939765
6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 138613565
[(4-Amino-6-morpholin-4-yl-4,5-dihydropyrimidin-5-yl)-(3-fluoro-4-propan-2-yloxyphenyl)methylidene]azanium
CID 144471435
2-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111274065
2-[[[Ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111274373
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide
CID 111277401

Frequently Asked Questions

What is the IUPAC name of N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
The IUPAC name of N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide (CID 123573737) is N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide.
What is the SMILES notation for N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
The canonical SMILES for N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide is [H]/N=C(\c1ccc(OC)cc1)C(CCc1ccc(F)cc1)C(=O)/N=C(\N)N1CCOCC1.
What is the InChIKey of N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
The InChIKey is ROLOYBVKMBNTCI-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-30-19-9-5-17(6-10-19)21(25)20(11-4-16-2-7-18(24)8-3-16)22(29)27-23(26)28-12-14-31-15-13-28/h2-3,5-10,20,25H,4,11-15H2,1H3,(H2,26,27,29)/b25-21+.
What are the key properties of N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide has a molecular weight of 426.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(morpholin-4-yl)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide is sourced from PubChem (CID 123573737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).