4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one

C15H21N3O3 — CID 102888179

IUPAC4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)COc2ccc(CN)cc2)CC1=O
InChIInChI=1S/C15H21N3O3/c1-17-7-2-8-18(10-14(17)19)15(20)11-21-13-5-3-12(9-16)4-6-13/h3-6H,2,7-11,16H2,1H3
InChIKeyJYQYPJPMJNWGBX-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.21
Rot. Bonds4

About 4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one

4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102888179) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102888179
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)COc2ccc(CN)cc2)CC1=O
InChIInChI=1S/C15H21N3O3/c1-17-7-2-8-18(10-14(17)19)15(20)11-21-13-5-3-12(9-16)4-6-13/h3-6H,2,7-11,16H2,1H3
InChIKeyJYQYPJPMJNWGBX-UHFFFAOYSA-N
XLogP0.21
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 28744964
2-[4-(aminomethyl)phenoxy]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63603463
2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone
CID 63622570
2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62988279
2-[4-(aminomethyl)phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 43585625
1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one
CID 102847813
2-[4-(aminomethyl)phenoxy]-1-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63605026
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[4-(3-aminopropyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 170879092
2-[4-(aminomethyl)phenoxy]-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530186
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one (CID 102888179) is 4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)COc2ccc(CN)cc2)CC1=O.
What is the InChIKey of 4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is JYQYPJPMJNWGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17-7-2-8-18(10-14(17)19)15(20)11-21-13-5-3-12(9-16)4-6-13/h3-6H,2,7-11,16H2,1H3.
What are the key properties of 4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one?
4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 291.35 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(aminomethyl)phenoxy]acetyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).