2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide

C14H21FN4O2 — CID 107225232

IUPAC2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide
SMILESNC(=O)c1cc(N2CCCN(CCO)CC2)c(F)cc1N
InChIInChI=1S/C14H21FN4O2/c15-11-9-12(16)10(14(17)21)8-13(11)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,16H2,(H2,17,21)
InChIKeyGTHWOAFKADTEQH-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.01
Rot. Bonds4

About 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide

2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide (PubChem CID 107225232) has the molecular formula C14H21FN4O2 and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide
PubChem CID107225232
Molecular FormulaC14H21FN4O2
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Name2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide
SMILESNC(=O)c1cc(N2CCCN(CCO)CC2)c(F)cc1N
InChIInChI=1S/C14H21FN4O2/c15-11-9-12(16)10(14(17)21)8-13(11)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,16H2,(H2,17,21)
InChIKeyGTHWOAFKADTEQH-UHFFFAOYSA-N
XLogP0.01
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide (CID 107225232) is 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide is NC(=O)c1cc(N2CCCN(CCO)CC2)c(F)cc1N.
What is the InChIKey of 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is GTHWOAFKADTEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O2/c15-11-9-12(16)10(14(17)21)8-13(11)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,16H2,(H2,17,21).
What are the key properties of 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide?
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 296.35 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 107225232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).