2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide

C20H25FN4O3 — CID 111297383

IUPAC2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C20H25FN4O3/c1-22-20(23-12-19(26)24-16-8-6-15(21)7-9-16)25(2)13-14-5-10-17(27-3)11-18(14)28-4/h5-11H,12-13H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyBASLHYDXIACCCB-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.49
Rot. Bonds7

About 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide

2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111297383) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111297383
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C20H25FN4O3/c1-22-20(23-12-19(26)24-16-8-6-15(21)7-9-16)25(2)13-14-5-10-17(27-3)11-18(14)28-4/h5-11H,12-13H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyBASLHYDXIACCCB-UHFFFAOYSA-N
XLogP2.49
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.49
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

2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111296334
2-[2-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 55328911
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111296736
N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111297069
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111296769
2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111287563
2-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)acetamide
CID 9400761
N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111297082
2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111275601
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111878672
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (CID 111297383) is 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is C/N=C(\NCC(=O)Nc1ccc(F)cc1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is BASLHYDXIACCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-22-20(23-12-19(26)24-16-8-6-15(21)7-9-16)25(2)13-14-5-10-17(27-3)11-18(14)28-4/h5-11H,12-13H2,1-4H3,(H,22,23)(H,24,26).
What are the key properties of 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 388.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111297383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).