2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C19H26N4O3 — CID 126436592

IUPAC2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESNCCOc1ccc(CC(=O)N2CCCO[C@@H](Cn3cccn3)C2)cc1
InChIInChI=1S/C19H26N4O3/c20-7-12-26-17-5-3-16(4-6-17)13-19(24)22-9-2-11-25-18(14-22)15-23-10-1-8-21-23/h1,3-6,8,10,18H,2,7,9,11-15,20H2/t18-/m1/s1
InChIKeyYQQDQJSGKAVQOI-GOSISDBHSA-N
MW358.44 g/mol
LogP1.08
Rot. Bonds7

About 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 126436592) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID126436592
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESNCCOc1ccc(CC(=O)N2CCCO[C@@H](Cn3cccn3)C2)cc1
InChIInChI=1S/C19H26N4O3/c20-7-12-26-17-5-3-16(4-6-17)13-19(24)22-9-2-11-25-18(14-22)15-23-10-1-8-21-23/h1,3-6,8,10,18H,2,7,9,11-15,20H2/t18-/m1/s1
InChIKeyYQQDQJSGKAVQOI-GOSISDBHSA-N
XLogP1.08
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone with MolForge

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Related Compounds

acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 154906782
2-(3,4-difluorophenoxy)-1-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanone
CID 138026114
1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one
CID 97268610
4-[[[2-(pyrazol-1-ylmethyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122021186
2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 86285054
4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 72838567
[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97134757
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440
[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 99982136
2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 42861902
(3-aminophenyl)-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]methanone;dihydrochloride
CID 119881009
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126446370

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 126436592) is 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is NCCOc1ccc(CC(=O)N2CCCO[C@@H](Cn3cccn3)C2)cc1.
What is the InChIKey of 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is YQQDQJSGKAVQOI-GOSISDBHSA-N. The full InChI is InChI=1S/C19H26N4O3/c20-7-12-26-17-5-3-16(4-6-17)13-19(24)22-9-2-11-25-18(14-22)15-23-10-1-8-21-23/h1,3-6,8,10,18H,2,7,9,11-15,20H2/t18-/m1/s1.
What are the key properties of 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 358.44 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 126436592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).