1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone

C15H22N2O2 — CID 82246426

IUPAC1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCNC(C)CC2)cc1
InChIInChI=1S/C15H22N2O2/c1-12-3-5-14(6-4-12)19-11-15(18)17-9-7-13(2)16-8-10-17/h3-6,13,16H,7-11H2,1-2H3
InChIKeyBFBVKYSDVZIGQU-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.58
Rot. Bonds3

About 1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone

1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone (PubChem CID 82246426) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone
PubChem CID82246426
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCNC(C)CC2)cc1
InChIInChI=1S/C15H22N2O2/c1-12-3-5-14(6-4-12)19-11-15(18)17-9-7-13(2)16-8-10-17/h3-6,13,16H,7-11H2,1-2H3
InChIKeyBFBVKYSDVZIGQU-UHFFFAOYSA-N
XLogP1.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81426221
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
2-(4-methylphenoxy)-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121165003
1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-(4-ethylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119576796
2-[4-(4-methylphenoxy)phenoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56551157
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110725820
1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 90616528
1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 2910783
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone (CID 82246426) is 1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCNC(C)CC2)cc1.
What is the InChIKey of 1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone?
The InChIKey is BFBVKYSDVZIGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12-3-5-14(6-4-12)19-11-15(18)17-9-7-13(2)16-8-10-17/h3-6,13,16H,7-11H2,1-2H3.
What are the key properties of 1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone?
1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone has a molecular weight of 262.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 82246426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).