2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide

C15H21F2N3O — CID 62832012

IUPAC2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide
SMILESO=C(CN1CCCNCC1)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C15H21F2N3O/c16-13-8-12(9-14(17)10-13)2-4-19-15(21)11-20-6-1-3-18-5-7-20/h8-10,18H,1-7,11H2,(H,19,21)
InChIKeyYMVMQJSBGWMNOP-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.92
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide

2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 62832012) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide
PubChem CID62832012
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide
SMILESO=C(CN1CCCNCC1)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C15H21F2N3O/c16-13-8-12(9-14(17)10-13)2-4-19-15(21)11-20-6-1-3-18-5-7-20/h8-10,18H,1-7,11H2,(H,19,21)
InChIKeyYMVMQJSBGWMNOP-UHFFFAOYSA-N
XLogP0.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 62839241
2-(1,4-diazepan-1-yl)-N-(2-pyridin-4-ylethyl)acetamide
CID 55123139
N-[2-(3-chlorophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 43348758
2-(1,4-diazepan-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 62838248
2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 80682467
2-(azepan-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 644372
2-piperazin-1-yl-N-(2-pyridin-4-ylethyl)acetamide
CID 54943649
N-[2-(4-chlorophenyl)ethyl]-2-piperazin-1-ylacetamide;hydrochloride
CID 17221281
2-(1,4-diazepan-1-yl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
CID 106416092
N-[2-(2-fluorophenyl)ethyl]-2-piperazin-1-ylacetamide
CID 28505813
2-(1,4-diazepan-1-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106105029
2-(1,4-diazepan-1-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 106047483

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide (CID 62832012) is 2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide is O=C(CN1CCCNCC1)NCCc1cc(F)cc(F)c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide?
The InChIKey is YMVMQJSBGWMNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O/c16-13-8-12(9-14(17)10-13)2-4-19-15(21)11-20-6-1-3-18-5-7-20/h8-10,18H,1-7,11H2,(H,19,21).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide?
2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 297.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 62832012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).