1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone

C15H22FN3O — CID 43251745

IUPAC1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
SMILESNCCN1CCCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C15H22FN3O/c16-14-4-2-13(3-5-14)12-15(20)19-8-1-7-18(9-6-17)10-11-19/h2-5H,1,6-12,17H2
InChIKeyDMVXQAIQPGGVGJ-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.86
Rot. Bonds4

About 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 43251745) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID43251745
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
SMILESNCCN1CCCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C15H22FN3O/c16-14-4-2-13(3-5-14)12-15(20)19-8-1-7-18(9-6-17)10-11-19/h2-5H,1,6-12,17H2
InChIKeyDMVXQAIQPGGVGJ-UHFFFAOYSA-N
XLogP0.86
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
2-(4-fluorophenyl)-1-[4-(3,3,3-trifluoropropyl)-1,4-diazepan-1-yl]ethanone;formic acid
CID 154917985
2-(4-fluorophenyl)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412042
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336589
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
CID 107226666
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
4-(2-aminoethyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108867667
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone (CID 43251745) is 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone is NCCN1CCCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is DMVXQAIQPGGVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c16-14-4-2-13(3-5-14)12-15(20)19-8-1-7-18(9-6-17)10-11-19/h2-5H,1,6-12,17H2.
What are the key properties of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 279.36 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 43251745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).