2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide

C18H20BrN3O3 — CID 74229259

IUPAC2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCCN(C(=O)c2ccc(Br)o2)CC1)Nc1ccccc1
InChIInChI=1S/C18H20BrN3O3/c19-16-8-7-15(25-16)18(24)22-10-4-9-21(11-12-22)13-17(23)20-14-5-2-1-3-6-14/h1-3,5-8H,4,9-13H2,(H,20,23)
InChIKeyKGINRLOXBMWDNM-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.83
Rot. Bonds4

About 2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide

2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide (PubChem CID 74229259) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide
PubChem CID74229259
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCCN(C(=O)c2ccc(Br)o2)CC1)Nc1ccccc1
InChIInChI=1S/C18H20BrN3O3/c19-16-8-7-15(25-16)18(24)22-10-4-9-21(11-12-22)13-17(23)20-14-5-2-1-3-6-14/h1-3,5-8H,4,9-13H2,(H,20,23)
InChIKeyKGINRLOXBMWDNM-UHFFFAOYSA-N
XLogP2.83
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156804
(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308791
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 773151
2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 55200605
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
2-[4-(furan-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 31151705
N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide
CID 3779987
2-[4-(5-chloro-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 31151441
2-(4-benzoylpiperazin-1-yl)-N-(4-ethylphenyl)acetamide
CID 9223540
2-[4-(8-hydroxyquinoline-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide
CID 3763026
N-(4-fluorophenyl)-2-[4-[5-(phenoxymethyl)furan-2-carbonyl]piperazin-1-yl]acetamide
CID 17439081

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide (CID 74229259) is 2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide is O=C(CN1CCCN(C(=O)c2ccc(Br)o2)CC1)Nc1ccccc1.
What is the InChIKey of 2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide?
The InChIKey is KGINRLOXBMWDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c19-16-8-7-15(25-16)18(24)22-10-4-9-21(11-12-22)13-17(23)20-14-5-2-1-3-6-14/h1-3,5-8H,4,9-13H2,(H,20,23).
What are the key properties of 2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide?
2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide has a molecular weight of 406.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-N-phenylacetamide is sourced from PubChem (CID 74229259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).