(3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one

C17H26N2O3 — CID 50956907

IUPAC(3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one
SMILESCC(C)Oc1ccc(OCCN[C@H]2CCCCNC2=O)cc1
InChIInChI=1S/C17H26N2O3/c1-13(2)22-15-8-6-14(7-9-15)21-12-11-18-16-5-3-4-10-19-17(16)20/h6-9,13,16,18H,3-5,10-12H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyWFVLRSDZIUAZGE-INIZCTEOSA-N
MW306.41 g/mol
LogP2.11
Rot. Bonds7

About (3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one

(3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one (PubChem CID 50956907) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one
PubChem CID50956907
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one
SMILESCC(C)Oc1ccc(OCCN[C@H]2CCCCNC2=O)cc1
InChIInChI=1S/C17H26N2O3/c1-13(2)22-15-8-6-14(7-9-15)21-12-11-18-16-5-3-4-10-19-17(16)20/h6-9,13,16,18H,3-5,10-12H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyWFVLRSDZIUAZGE-INIZCTEOSA-N
XLogP2.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxypropylamino)azepan-2-one
CID 43199290
3-[(4-butoxyphenyl)methylamino]azepan-2-one
CID 43687950
3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one
CID 55033106
3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid
CID 103248577
1-(2-fluoro-4-propan-2-yloxyphenyl)-3-[(3R)-2-oxoazepan-3-yl]urea
CID 95601505
3-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]azepan-2-one
CID 119165018
3-[(3-methyl-2-propan-2-ylbutyl)amino]azepan-2-one
CID 102905290
3-(2-phenylethylamino)azepan-2-one
CID 43199237
3-(cyclopentylmethylamino)azepan-2-one
CID 43317226
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]piperidin-2-one
CID 62092846
3-(cyclobutylmethylamino)azepan-2-one
CID 43275345
3-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-2-one
CID 62093953

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one?
The IUPAC name of (3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one (CID 50956907) is (3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one.
What is the SMILES notation for (3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one?
The canonical SMILES for (3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one is CC(C)Oc1ccc(OCCN[C@H]2CCCCNC2=O)cc1.
What is the InChIKey of (3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one?
The InChIKey is WFVLRSDZIUAZGE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13(2)22-15-8-6-14(7-9-15)21-12-11-18-16-5-3-4-10-19-17(16)20/h6-9,13,16,18H,3-5,10-12H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one?
(3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one has a molecular weight of 306.41 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one is sourced from PubChem (CID 50956907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).