(3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone

C17H26N2O2 — CID 81094273

IUPAC(3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCCOc1cc(N)cc(C(=O)N2CCCC(C)(C)CC2)c1
InChIInChI=1S/C17H26N2O2/c1-4-21-15-11-13(10-14(18)12-15)16(20)19-8-5-6-17(2,3)7-9-19/h10-12H,4-9,18H2,1-3H3
InChIKeyAIKKUMSXGBJGED-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.32
Rot. Bonds3

About (3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone

(3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 81094273) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID81094273
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCCOc1cc(N)cc(C(=O)N2CCCC(C)(C)CC2)c1
InChIInChI=1S/C17H26N2O2/c1-4-21-15-11-13(10-14(18)12-15)16(20)19-8-5-6-17(2,3)7-9-19/h10-12H,4-9,18H2,1-3H3
InChIKeyAIKKUMSXGBJGED-UHFFFAOYSA-N
XLogP3.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 81092691
(3-amino-5-methoxyphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 81091094
(3-amino-5-ethoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 81089765
(3-amino-5-ethoxyphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 102955074
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
(3-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone;hydrochloride
CID 119803719
(3-amino-5-ethoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530161
(3-amino-5-ethoxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81206339
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
(3-amino-5-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 81090979
2-[2-chloro-4-(4,4-dimethylazepane-1-carbonyl)-6-methoxyphenoxy]acetamide
CID 119138060
(4-amino-3,5-dichlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 82833580

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone (CID 81094273) is (3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone is CCOc1cc(N)cc(C(=O)N2CCCC(C)(C)CC2)c1.
What is the InChIKey of (3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is AIKKUMSXGBJGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-21-15-11-13(10-14(18)12-15)16(20)19-8-5-6-17(2,3)7-9-19/h10-12H,4-9,18H2,1-3H3.
What are the key properties of (3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone?
(3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 290.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 81094273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).