1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane

C12H19N3O — CID 83890066

IUPAC1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane
SMILESCOc1cncc(CN2CCCNCC2)c1
InChIInChI=1S/C12H19N3O/c1-16-12-7-11(8-14-9-12)10-15-5-2-3-13-4-6-15/h7-9,13H,2-6,10H2,1H3
InChIKeyPVYDNPAMYOGFOI-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.89
Rot. Bonds3

About 1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane

1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane (PubChem CID 83890066) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane
PubChem CID83890066
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane
SMILESCOc1cncc(CN2CCCNCC2)c1
InChIInChI=1S/C12H19N3O/c1-16-12-7-11(8-14-9-12)10-15-5-2-3-13-4-6-15/h7-9,13H,2-6,10H2,1H3
InChIKeyPVYDNPAMYOGFOI-UHFFFAOYSA-N
XLogP0.89
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426
1-[(3-methoxy-5-propan-2-ylphenyl)methyl]piperazine
CID 117374507
1-[(2,6-dimethoxy-4-pyridinyl)methyl]piperazine
CID 84700154
5-methoxy-2-(piperazin-1-ylmethyl)pyrimidine
CID 84780252
1-(5-methoxy-3-pyridinyl)piperazine;dihydrochloride
CID 126809385
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane
CID 61058216
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
1-[(3-pyridin-3-yloxyphenyl)methyl]piperazine
CID 135385042
3-ethyl-5-(pyrrolidin-1-ylmethyl)pyridine
CID 89167952
8-[[4-[(5-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methyl]quinoline
CID 126813364

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane (CID 83890066) is 1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane is COc1cncc(CN2CCCNCC2)c1.
What is the InChIKey of 1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is PVYDNPAMYOGFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-16-12-7-11(8-14-9-12)10-15-5-2-3-13-4-6-15/h7-9,13H,2-6,10H2,1H3.
What are the key properties of 1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane?
1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 221.30 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 1-[(5-methoxy-3-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 83890066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).