azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone

C17H25NO2 — CID 60646026

IUPACazepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone
SMILESCC(C)OCc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-14(2)20-13-15-7-9-16(10-8-15)17(19)18-11-5-3-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyYRXREBGCBFMYGU-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.63
Rot. Bonds4

About azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone

azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone (PubChem CID 60646026) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone
PubChem CID60646026
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameazepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone
SMILESCC(C)OCc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-14(2)20-13-15-7-9-16(10-8-15)17(19)18-11-5-3-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyYRXREBGCBFMYGU-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 79028319
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
piperidin-1-yl-[(2S)-4-[4-(propan-2-yloxymethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 8945068
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029877
[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 110884966
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(propan-2-yloxymethyl)phenyl]methanone
CID 8623869
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[4-(2-methylpropoxymethyl)phenyl]-[4-(5-propan-2-yloxypentyl)piperazin-1-yl]methanone
CID 170359804
[4-[[2-(3-butyl-2-methylcyclohexyl)-1-hydroxypropoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 176697105

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone (CID 60646026) is azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone is CC(C)OCc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone?
The InChIKey is YRXREBGCBFMYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14(2)20-13-15-7-9-16(10-8-15)17(19)18-11-5-3-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3.
What are the key properties of azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone?
azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone has a molecular weight of 275.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(propan-2-yloxymethyl)phenyl]methanone is sourced from PubChem (CID 60646026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).