1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile

C13H23N3O — CID 106872853

IUPAC1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile
SMILESCOC1CCCCC1(C#N)N1CCCNCC1
InChIInChI=1S/C13H23N3O/c1-17-12-5-2-3-6-13(12,11-14)16-9-4-7-15-8-10-16/h12,15H,2-10H2,1H3
InChIKeyXQKNNGGKQLTCND-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.13
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile

1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile (PubChem CID 106872853) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile
PubChem CID106872853
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile
SMILESCOC1CCCCC1(C#N)N1CCCNCC1
InChIInChI=1S/C13H23N3O/c1-17-12-5-2-3-6-13(12,11-14)16-9-4-7-15-8-10-16/h12,15H,2-10H2,1H3
InChIKeyXQKNNGGKQLTCND-UHFFFAOYSA-N
XLogP1.13
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile (CID 106872853) is 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile is COC1CCCCC1(C#N)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile?
The InChIKey is XQKNNGGKQLTCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-17-12-5-2-3-6-13(12,11-14)16-9-4-7-15-8-10-16/h12,15H,2-10H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile?
1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile has a molecular weight of 237.35 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 106872853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).