1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one

C18H28N2O — CID 62313384

IUPAC1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one
SMILESCc1cccc(CCNC(C)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H28N2O/c1-15-8-7-9-17(14-15)10-11-19-16(2)18(21)20-12-5-3-4-6-13-20/h7-9,14,16,19H,3-6,10-13H2,1-2H3
InChIKeyCUMAUJSAYKNCCO-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.92
Rot. Bonds5

About 1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one

1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one (PubChem CID 62313384) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one
PubChem CID62313384
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one
SMILESCc1cccc(CCNC(C)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H28N2O/c1-15-8-7-9-17(14-15)10-11-19-16(2)18(21)20-12-5-3-4-6-13-20/h7-9,14,16,19H,3-6,10-13H2,1-2H3
InChIKeyCUMAUJSAYKNCCO-UHFFFAOYSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-2-[2-(3-methylphenyl)ethylamino]propanamide
CID 62313383
2-[2-(3,5-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62306110
N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62315169
N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide
CID 110349139
1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one
CID 60677398
2-[(3-bromophenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931628
N-(3-methylbutyl)-2-[2-(3-methylphenyl)ethylamino]propanamide
CID 62312844
2-[(3-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615288
2-[2-(3-methylphenyl)ethylamino]-N-phenylpropanamide
CID 62314821
(2S)-2-[(3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 94613388
3-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 47337226
2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 82120552

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one (CID 62313384) is 1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one is Cc1cccc(CCNC(C)C(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one?
The InChIKey is CUMAUJSAYKNCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-15-8-7-9-17(14-15)10-11-19-16(2)18(21)20-12-5-3-4-6-13-20/h7-9,14,16,19H,3-6,10-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one?
1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one has a molecular weight of 288.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one is sourced from PubChem (CID 62313384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).