(3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one

C18H25ClN2O3 — CID 46993201

IUPAC(3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one
SMILESC=CCOc1c(Cl)cc(CN[C@H]2CCCCNC2=O)cc1OCC
InChIInChI=1S/C18H25ClN2O3/c1-3-9-24-17-14(19)10-13(11-16(17)23-4-2)12-21-15-7-5-6-8-20-18(15)22/h3,10-11,15,21H,1,4-9,12H2,2H3,(H,20,22)/t15-/m0/s1
InChIKeyUNZDCUCURGHOQB-HNNXBMFYSA-N
MW352.86 g/mol
LogP3.06
Rot. Bonds8

About (3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one

(3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one (PubChem CID 46993201) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is (3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one
PubChem CID46993201
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name(3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one
SMILESC=CCOc1c(Cl)cc(CN[C@H]2CCCCNC2=O)cc1OCC
InChIInChI=1S/C18H25ClN2O3/c1-3-9-24-17-14(19)10-13(11-16(17)23-4-2)12-21-15-7-5-6-8-20-18(15)22/h3,10-11,15,21H,1,4-9,12H2,2H3,(H,20,22)/t15-/m0/s1
InChIKeyUNZDCUCURGHOQB-HNNXBMFYSA-N
XLogP3.06
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one?
The IUPAC name of (3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one (CID 46993201) is (3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one.
What is the SMILES notation for (3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one?
The canonical SMILES for (3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one is C=CCOc1c(Cl)cc(CN[C@H]2CCCCNC2=O)cc1OCC.
What is the InChIKey of (3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one?
The InChIKey is UNZDCUCURGHOQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-3-9-24-17-14(19)10-13(11-16(17)23-4-2)12-21-15-7-5-6-8-20-18(15)22/h3,10-11,15,21H,1,4-9,12H2,2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of (3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one?
(3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one has a molecular weight of 352.86 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one is sourced from PubChem (CID 46993201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).