N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide

C24H25FN4O3 — CID 23283556

IUPACN-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OC)cc2F)cc1
InChIInChI=1S/C24H25FN4O3/c1-31-20-12-18(19(25)13-21(20)32-2)22(24(30)28-14-15-6-4-3-5-7-15)29-17-10-8-16(9-11-17)23(26)27/h3-13,22,29H,14H2,1-2H3,(H3,26,27)(H,28,30)
InChIKeyTUFFGKOBBQVZPW-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.60
Rot. Bonds9

About N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide

N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide (PubChem CID 23283556) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide
PubChem CID23283556
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OC)cc2F)cc1
InChIInChI=1S/C24H25FN4O3/c1-31-20-12-18(19(25)13-21(20)32-2)22(24(30)28-14-15-6-4-3-5-7-15)29-17-10-8-16(9-11-17)23(26)27/h3-13,22,29H,14H2,1-2H3,(H3,26,27)(H,28,30)
InChIKeyTUFFGKOBBQVZPW-UHFFFAOYSA-N
XLogP3.60
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide?
The IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide (CID 23283556) is N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide?
The canonical SMILES for N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide is [H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OC)cc2F)cc1.
What is the InChIKey of N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide?
The InChIKey is TUFFGKOBBQVZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-31-20-12-18(19(25)13-21(20)32-2)22(24(30)28-14-15-6-4-3-5-7-15)29-17-10-8-16(9-11-17)23(26)27/h3-13,22,29H,14H2,1-2H3,(H3,26,27)(H,28,30).
What are the key properties of N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide?
N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide has a molecular weight of 436.49 g/mol, XLogP of 3.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 23283556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).