2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H25N3O4 — CID 118773564

IUPAC2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESNCCOc1cccc(CC(=O)N2CCCN(C(=O)c3ccoc3)CC2)c1
InChIInChI=1S/C20H25N3O4/c21-6-12-27-18-4-1-3-16(13-18)14-19(24)22-7-2-8-23(10-9-22)20(25)17-5-11-26-15-17/h1,3-5,11,13,15H,2,6-10,12,14,21H2
InChIKeyMWOVZHOTKOOHRH-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.53
Rot. Bonds6

About 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone

2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 118773564) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID118773564
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESNCCOc1cccc(CC(=O)N2CCCN(C(=O)c3ccoc3)CC2)c1
InChIInChI=1S/C20H25N3O4/c21-6-12-27-18-4-1-3-16(13-18)14-19(24)22-7-2-8-23(10-9-22)20(25)17-5-11-26-15-17/h1,3-5,11,13,15H,2,6-10,12,14,21H2
InChIKeyMWOVZHOTKOOHRH-UHFFFAOYSA-N
XLogP1.53
TPSA89.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 32531628
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 38496850
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 32531171
2-[3-(2-aminoethoxy)phenyl]-1-(3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171153351
acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 154906782
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
[3-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 126450881
2-[3-(2-aminoethoxy)phenyl]-1-[(3R)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 126436200
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
2-(4-chlorophenyl)-1-[4-(3-propoxybenzoyl)piperazin-1-yl]ethanone
CID 78891079
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 118773564) is 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone is NCCOc1cccc(CC(=O)N2CCCN(C(=O)c3ccoc3)CC2)c1.
What is the InChIKey of 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MWOVZHOTKOOHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c21-6-12-27-18-4-1-3-16(13-18)14-19(24)22-7-2-8-23(10-9-22)20(25)17-5-11-26-15-17/h1,3-5,11,13,15H,2,6-10,12,14,21H2.
What are the key properties of 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 371.44 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 118773564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).