4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide

C17H21FN4O3 — CID 50978386

IUPAC4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide
SMILESCOCCn1cncc1CNC(=O)CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O3/c1-25-9-8-22-12-19-10-15(22)11-21-16(23)6-7-20-17(24)13-2-4-14(18)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,20,24)(H,21,23)
InChIKeyINPSIFZTUFBXNC-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.10
Rot. Bonds9

About 4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide

4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide (PubChem CID 50978386) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide
PubChem CID50978386
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide
SMILESCOCCn1cncc1CNC(=O)CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O3/c1-25-9-8-22-12-19-10-15(22)11-21-16(23)6-7-20-17(24)13-2-4-14(18)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,20,24)(H,21,23)
InChIKeyINPSIFZTUFBXNC-UHFFFAOYSA-N
XLogP1.10
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide (CID 50978386) is 4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide is COCCn1cncc1CNC(=O)CCNC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide?
The InChIKey is INPSIFZTUFBXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-25-9-8-22-12-19-10-15(22)11-21-16(23)6-7-20-17(24)13-2-4-14(18)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide?
4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide has a molecular weight of 348.38 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 50978386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).