[4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone

C17H26N2O2 — CID 116637923

IUPAC[4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCCNc1ccc(C(=O)N2CCCCCC2CO)cc1C
InChIInChI=1S/C17H26N2O2/c1-3-18-16-9-8-14(11-13(16)2)17(21)19-10-6-4-5-7-15(19)12-20/h8-9,11,15,18,20H,3-7,10,12H2,1-2H3
InChIKeyNOKNZVNZHFQNRX-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.80
Rot. Bonds4

About [4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone

[4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116637923) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is [4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116637923
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name[4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCCNc1ccc(C(=O)N2CCCCCC2CO)cc1C
InChIInChI=1S/C17H26N2O2/c1-3-18-16-9-8-14(11-13(16)2)17(21)19-10-6-4-5-7-15(19)12-20/h8-9,11,15,18,20H,3-7,10,12H2,1-2H3
InChIKeyNOKNZVNZHFQNRX-UHFFFAOYSA-N
XLogP2.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
(2-ethylpiperidin-1-yl)-[3-methyl-4-(methylamino)phenyl]methanone
CID 63210086
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034
[5-chloro-2-(ethylamino)phenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 62178255
[4-(ethylamino)-6-methyl-3-pyridinyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637942
[4-(ethylamino)-3-methylphenyl]-(4-ethylpiperidin-1-yl)methanone
CID 63213953
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
[2-(hydroxymethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 43421306
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
(4-bromo-3-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 112705639

Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of [4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116637923) is [4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for [4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for [4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone is CCNc1ccc(C(=O)N2CCCCCC2CO)cc1C.
What is the InChIKey of [4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is NOKNZVNZHFQNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-18-16-9-8-14(11-13(16)2)17(21)19-10-6-4-5-7-15(19)12-20/h8-9,11,15,18,20H,3-7,10,12H2,1-2H3.
What are the key properties of [4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
[4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 290.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-3-methylphenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116637923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).