acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone

C18H24N4O5 — CID 154904873

IUPACacetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone
SMILESCC(=O)O.COc1ccc(C(=O)N2CC(n3cccn3)C2)cc1OCCN
InChIInChI=1S/C16H20N4O3.C2H4O2/c1-22-14-4-3-12(9-15(14)23-8-5-17)16(21)19-10-13(11-19)20-7-2-6-18-20;1-2(3)4/h2-4,6-7,9,13H,5,8,10-11,17H2,1H3;1H3,(H,3,4)
InChIKeyHTZXYRDVXKTFRM-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.02
Rot. Bonds6

About acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone

acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone (PubChem CID 154904873) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Nameacetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone
PubChem CID154904873
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nameacetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone
SMILESCC(=O)O.COc1ccc(C(=O)N2CC(n3cccn3)C2)cc1OCCN
InChIInChI=1S/C16H20N4O3.C2H4O2/c1-22-14-4-3-12(9-15(14)23-8-5-17)16(21)19-10-13(11-19)20-7-2-6-18-20;1-2(3)4/h2-4,6-7,9,13H,5,8,10-11,17H2,1H3;1H3,(H,3,4)
InChIKeyHTZXYRDVXKTFRM-UHFFFAOYSA-N
XLogP1.02
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-aminoethoxy)-4-methoxyphenyl]-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 118781199
2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
CID 64604545
[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride
CID 154884508
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 86881860
[1-(3,4-dimethoxyphenyl)cyclopentyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone
CID 118794801
[3-(2-aminoethoxy)-4-methoxyphenyl]-[4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]methanone
CID 119063986
8-[3-(2-aminoethoxy)-4-methoxybenzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 119063300
(3,4-dimethoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662312
(3-cyclobutylazetidin-1-yl)-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone
CID 126811108
[4-(2-aminoethoxy)-3-methoxyphenyl]-[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 118768638
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(3-pyrazol-1-ylazetidin-1-yl)acetamide
CID 56781243
(3,4-dimethoxyphenyl)-pyrazol-1-ylmethanone
CID 5058351

Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone?
The IUPAC name of acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone (CID 154904873) is acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone?
The canonical SMILES for acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone is CC(=O)O.COc1ccc(C(=O)N2CC(n3cccn3)C2)cc1OCCN.
What is the InChIKey of acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone?
The InChIKey is HTZXYRDVXKTFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.C2H4O2/c1-22-14-4-3-12(9-15(14)23-8-5-17)16(21)19-10-13(11-19)20-7-2-6-18-20;1-2(3)4/h2-4,6-7,9,13H,5,8,10-11,17H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone?
acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone has a molecular weight of 376.41 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-pyrazol-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 154904873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).