(3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone

C16H24N2O2 — CID 81092691

IUPAC(3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone
SMILESCCOc1cc(N)cc(C(=O)N2CCCC(C)CC2)c1
InChIInChI=1S/C16H24N2O2/c1-3-20-15-10-13(9-14(17)11-15)16(19)18-7-4-5-12(2)6-8-18/h9-12H,3-8,17H2,1-2H3
InChIKeyBGPBRDQDACQGRF-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.93
Rot. Bonds3

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

(3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone (PubChem CID 81092691) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone
PubChem CID81092691
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone
SMILESCCOc1cc(N)cc(C(=O)N2CCCC(C)CC2)c1
InChIInChI=1S/C16H24N2O2/c1-3-20-15-10-13(9-14(17)11-15)16(19)18-7-4-5-12(2)6-8-18/h9-12H,3-8,17H2,1-2H3
InChIKeyBGPBRDQDACQGRF-UHFFFAOYSA-N
XLogP2.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.93
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-methylpiperidin-1-yl)methanone
CID 81089765
(3-amino-5-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 81092592
(3-amino-5-ethoxyphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 102955074
(3-amino-5-ethoxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 81094273
(3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone
CID 63623305
(3-amino-5-ethoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530161
3-amino-5-ethoxy-N-methyl-N-(3-methylcyclohexyl)benzamide
CID 81094084
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
(3-amino-5-ethoxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81206339
3-amino-5-(3-methylpiperidine-1-carbonyl)benzamide
CID 171662832
(3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone
CID 63622744
(4-ethoxy-3-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110762195

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone (CID 81092691) is (3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone is CCOc1cc(N)cc(C(=O)N2CCCC(C)CC2)c1.
What is the InChIKey of (3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is BGPBRDQDACQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-20-15-10-13(9-14(17)11-15)16(19)18-7-4-5-12(2)6-8-18/h9-12H,3-8,17H2,1-2H3.
What are the key properties of (3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone?
(3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 276.38 g/mol, XLogP of 2.93, 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-methylazepan-1-yl)methanone is sourced from PubChem (CID 81092691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).