2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

C14H17N3O2 — CID 65344217

IUPAC2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCOc1ccc(CN2CCNC(=O)CC2)cc1C#N
InChIInChI=1S/C14H17N3O2/c1-19-13-3-2-11(8-12(13)9-15)10-17-6-4-14(18)16-5-7-17/h2-3,8H,4-7,10H2,1H3,(H,16,18)
InChIKeyIXSQOTFHRXJYCH-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.89
Rot. Bonds3

About 2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 65344217) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
PubChem CID65344217
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCOc1ccc(CN2CCNC(=O)CC2)cc1C#N
InChIInChI=1S/C14H17N3O2/c1-19-13-3-2-11(8-12(13)9-15)10-17-6-4-14(18)16-5-7-17/h2-3,8H,4-7,10H2,1H3,(H,16,18)
InChIKeyIXSQOTFHRXJYCH-UHFFFAOYSA-N
XLogP0.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 106785491
2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile
CID 79096075
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 84589683
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 97274913
5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile
CID 167785709
5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344224
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344387

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile (CID 65344217) is 2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile is COc1ccc(CN2CCNC(=O)CC2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The InChIKey is IXSQOTFHRXJYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-13-3-2-11(8-12(13)9-15)10-17-6-4-14(18)16-5-7-17/h2-3,8H,4-7,10H2,1H3,(H,16,18).
What are the key properties of 2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 259.31 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 65344217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).