2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one

C16H25NO4 — CID 116593857

IUPAC2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one
SMILESCCOc1ccc(C(=O)C(N)CCCOC)cc1OCC
InChIInChI=1S/C16H25NO4/c1-4-20-14-9-8-12(11-15(14)21-5-2)16(18)13(17)7-6-10-19-3/h8-9,11,13H,4-7,10,17H2,1-3H3
InChIKeyURALCPSGTUEPAK-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.42
Rot. Bonds10

About 2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one

2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one (PubChem CID 116593857) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one
PubChem CID116593857
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one
SMILESCCOc1ccc(C(=O)C(N)CCCOC)cc1OCC
InChIInChI=1S/C16H25NO4/c1-4-20-14-9-8-12(11-15(14)21-5-2)16(18)13(17)7-6-10-19-3/h8-9,11,13H,4-7,10,17H2,1-3H3
InChIKeyURALCPSGTUEPAK-UHFFFAOYSA-N
XLogP2.42
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one
CID 116593859
2-amino-5-methoxy-1-(2-methylquinolin-6-yl)pentan-1-one
CID 116593733
2-amino-N-(5-chloro-2-ethoxyphenyl)-5-methoxypentanamide
CID 81083183
2-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxypentan-1-one
CID 116593778
2-amino-N-[(2-ethoxyphenyl)methyl]-5-methoxy-N-methylpentanamide
CID 81071354
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one
CID 116567299
N-(1-amino-3-methoxypropan-2-yl)-3,4-diethoxybenzamide
CID 106180328
2-chloro-1-(3,4-diethoxyphenyl)butan-1-one
CID 82254834
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-amino-5-methoxy-1-pyridin-3-ylpentan-1-one
CID 116593749

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one?
The IUPAC name of 2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one (CID 116593857) is 2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one.
What is the SMILES notation for 2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one?
The canonical SMILES for 2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one is CCOc1ccc(C(=O)C(N)CCCOC)cc1OCC.
What is the InChIKey of 2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one?
The InChIKey is URALCPSGTUEPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-20-14-9-8-12(11-15(14)21-5-2)16(18)13(17)7-6-10-19-3/h8-9,11,13H,4-7,10,17H2,1-3H3.
What are the key properties of 2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one?
2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one has a molecular weight of 295.38 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one is sourced from PubChem (CID 116593857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).