1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one

C14H21N3O2 — CID 106785491

IUPAC1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one
SMILESCOc1cc(CN2CCNC(=O)CC2)ccc1CN
InChIInChI=1S/C14H21N3O2/c1-19-13-8-11(2-3-12(13)9-15)10-17-6-4-14(18)16-5-7-17/h2-3,8H,4-7,9-10,15H2,1H3,(H,16,18)
InChIKeyVKUBKYNSUTZYIT-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.48
Rot. Bonds4

About 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one

1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one (PubChem CID 106785491) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one
PubChem CID106785491
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one
SMILESCOc1cc(CN2CCNC(=O)CC2)ccc1CN
InChIInChI=1S/C14H21N3O2/c1-19-13-8-11(2-3-12(13)9-15)10-17-6-4-14(18)16-5-7-17/h2-3,8H,4-7,9-10,15H2,1H3,(H,16,18)
InChIKeyVKUBKYNSUTZYIT-UHFFFAOYSA-N
XLogP0.48
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 84754851
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4-methylpiperidin-4-ol
CID 106785659
[2-methoxy-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 106785252
[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methanamine
CID 106785322
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N,N-dimethylpiperidin-4-amine
CID 106785254
[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]methanamine
CID 106785461
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol
CID 106785777
[2-ethoxy-4-(piperazin-1-ylmethyl)phenyl]methanamine
CID 84754915
1-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 55134887
[4-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785590
1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 97274913

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one (CID 106785491) is 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one is COc1cc(CN2CCNC(=O)CC2)ccc1CN.
What is the InChIKey of 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is VKUBKYNSUTZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-19-13-8-11(2-3-12(13)9-15)10-17-6-4-14(18)16-5-7-17/h2-3,8H,4-7,9-10,15H2,1H3,(H,16,18).
What are the key properties of 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one?
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 263.34 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 106785491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).