3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one

C25H26N2O3 — CID 158035479

IUPAC3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one
SMILESCC1(CCC(=O)c2cccc(Nc3ccc(OCc4ccccn4)cc3)c2)COC1
InChIInChI=1S/C25H26N2O3/c1-25(17-29-18-25)13-12-24(28)19-5-4-7-21(15-19)27-20-8-10-23(11-9-20)30-16-22-6-2-3-14-26-22/h2-11,14-15,27H,12-13,16-18H2,1H3
InChIKeyHJBOVAGOPDURIL-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.40
Rot. Bonds9

About 3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one

3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one (PubChem CID 158035479) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one.

Molecular Properties

Compound Name3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one
PubChem CID158035479
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one
SMILESCC1(CCC(=O)c2cccc(Nc3ccc(OCc4ccccn4)cc3)c2)COC1
InChIInChI=1S/C25H26N2O3/c1-25(17-29-18-25)13-12-24(28)19-5-4-7-21(15-19)27-20-8-10-23(11-9-20)30-16-22-6-2-3-14-26-22/h2-11,14-15,27H,12-13,16-18H2,1H3
InChIKeyHJBOVAGOPDURIL-UHFFFAOYSA-N
XLogP5.40
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one
CID 158534740
1-[3-[2-methyl-4-(pyridin-2-ylmethoxy)anilino]phenyl]-2-(oxetan-3-yl)ethanone
CID 158035478
4-oxo-4-(4-propoxyphenyl)-N-[3-(pyridin-2-ylmethoxy)phenyl]butanamide
CID 33498608
methyl 3-(pyridin-2-ylmethyl)oxetane-3-carboxylate
CID 116930271
N-[6-(pyridin-2-ylmethoxy)naphthalen-2-yl]acetamide
CID 23356926
methyl 1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylate
CID 169171763
3-amino-1-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propan-1-one
CID 117376258
N-(oxan-3-yl)-4-(pyridin-2-ylmethoxy)benzamide
CID 84584798
1-[[4-(pyridin-2-ylmethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 166284946
methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
3-phenylmethoxy-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 33498503

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one?
The IUPAC name of 3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one (CID 158035479) is 3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one.
What is the SMILES notation for 3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one?
The canonical SMILES for 3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one is CC1(CCC(=O)c2cccc(Nc3ccc(OCc4ccccn4)cc3)c2)COC1.
What is the InChIKey of 3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one?
The InChIKey is HJBOVAGOPDURIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-25(17-29-18-25)13-12-24(28)19-5-4-7-21(15-19)27-20-8-10-23(11-9-20)30-16-22-6-2-3-14-26-22/h2-11,14-15,27H,12-13,16-18H2,1H3.
What are the key properties of 3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one?
3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one has a molecular weight of 402.49 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one is sourced from PubChem (CID 158035479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).