N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide

C21H23FN4O3 — CID 130180214

IUPACN-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)c1ccc(C(=O)NCC2COCCN2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O3/c1-24-19(23)14-2-4-15(5-3-14)20(27)25-12-18-13-29-11-10-26(18)21(28)16-6-8-17(22)9-7-16/h2-9,18H,10-13H2,1H3,(H2,23,24)(H,25,27)
InChIKeyWSCMCIQLRRBAQR-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.43
Rot. Bonds5

About N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide

N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide (PubChem CID 130180214) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide.

Molecular Properties

Compound NameN-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
PubChem CID130180214
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC NameN-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)c1ccc(C(=O)NCC2COCCN2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4O3/c1-24-19(23)14-2-4-15(5-3-14)20(27)25-12-18-13-29-11-10-26(18)21(28)16-6-8-17(22)9-7-16/h2-9,18H,10-13H2,1H3,(H2,23,24)(H,25,27)
InChIKeyWSCMCIQLRRBAQR-UHFFFAOYSA-N
XLogP1.43
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.43
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide?
The IUPAC name of N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide (CID 130180214) is N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide.
What is the SMILES notation for N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide?
The canonical SMILES for N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide is C/N=C(\N)c1ccc(C(=O)NCC2COCCN2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide?
The InChIKey is WSCMCIQLRRBAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-24-19(23)14-2-4-15(5-3-14)20(27)25-12-18-13-29-11-10-26(18)21(28)16-6-8-17(22)9-7-16/h2-9,18H,10-13H2,1H3,(H2,23,24)(H,25,27).
What are the key properties of N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide?
N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide has a molecular weight of 398.44 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide is sourced from PubChem (CID 130180214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).