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

C20H25FN4O2 — CID 111275601

IUPAC2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESCCOc1ccc(CN(C)/C(=N/C)NCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H25FN4O2/c1-4-27-18-11-5-15(6-12-18)14-25(3)20(22-2)23-13-19(26)24-17-9-7-16(21)8-10-17/h5-12H,4,13-14H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyNZWWYJABSZKFSA-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.87
Rot. Bonds7

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

2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111275601) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111275601
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESCCOc1ccc(CN(C)/C(=N/C)NCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H25FN4O2/c1-4-27-18-11-5-15(6-12-18)14-25(3)20(22-2)23-13-19(26)24-17-9-7-16(21)8-10-17/h5-12H,4,13-14H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyNZWWYJABSZKFSA-UHFFFAOYSA-N
XLogP2.87
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111306799
2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 31214668
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111297383
N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 18160151
2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111287563
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
4-ethoxy-N-[2-(4-fluoroanilino)-2-oxoethyl]benzamide
CID 9416291
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-fluorobenzamide
CID 2967136
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 78762371
N-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111274632
N-(4-ethoxyphenyl)-N'-(4-fluorophenyl)propanediamide
CID 108954809

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (CID 111275601) is 2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is CCOc1ccc(CN(C)/C(=N/C)NCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is NZWWYJABSZKFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-4-27-18-11-5-15(6-12-18)14-25(3)20(22-2)23-13-19(26)24-17-9-7-16(21)8-10-17/h5-12H,4,13-14H2,1-3H3,(H,22,23)(H,24,26).
What are the key properties of 2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 372.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111275601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).