2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide

C16H23FN4O2 — CID 110916851

IUPAC2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
SMILESN/C(=N\CC1CCCO1)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H23FN4O2/c17-13-5-3-12(4-6-13)10-15(22)19-7-8-20-16(18)21-11-14-2-1-9-23-14/h3-6,14H,1-2,7-11H2,(H,19,22)(H3,18,20,21)
InChIKeyQNTBAFHQHNHUTF-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.57
Rot. Bonds7

About 2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide

2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide (PubChem CID 110916851) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
PubChem CID110916851
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
SMILESN/C(=N\CC1CCCO1)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H23FN4O2/c17-13-5-3-12(4-6-13)10-15(22)19-7-8-20-16(18)21-11-14-2-1-9-23-14/h3-6,14H,1-2,7-11H2,(H,19,22)(H3,18,20,21)
InChIKeyQNTBAFHQHNHUTF-UHFFFAOYSA-N
XLogP0.57
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]ethyl]acetamide
CID 95158538
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]cyclohexanecarboxamide
CID 108538634
N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752321
N-cyclohexyl-3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110917892
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
2-(4-fluorophenyl)-N-[4-(oxolan-2-ylmethylamino)phenyl]acetamide
CID 112981193
2-(oxan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119120012
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111968364
2-(oxolan-2-ylmethyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
CID 122081852
N-[2-(cycloheptylamino)ethyl]-2-(4-fluorophenyl)acetamide
CID 78987135
1-(3-morpholin-4-yl-3-oxopropyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119118044
1-[3-(4-methoxyphenoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 75419011

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide (CID 110916851) is 2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide is N/C(=N\CC1CCCO1)NCCNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide?
The InChIKey is QNTBAFHQHNHUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2/c17-13-5-3-12(4-6-13)10-15(22)19-7-8-20-16(18)21-11-14-2-1-9-23-14/h3-6,14H,1-2,7-11H2,(H,19,22)(H3,18,20,21).
What are the key properties of 2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide?
2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide has a molecular weight of 322.38 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 110916851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).