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

C16H27N3O2 — CID 103036448

IUPAC1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane
SMILESCOC(C)(C)CCOc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C16H27N3O2/c1-16(2,20-3)5-10-21-15-11-14(12-18-13-15)19-8-4-6-17-7-9-19/h11-13,17H,4-10H2,1-3H3
InChIKeyQCOGYFJIDAOMBS-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.08
Rot. Bonds6

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

1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane (PubChem CID 103036448) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane
PubChem CID103036448
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane
SMILESCOC(C)(C)CCOc1cncc(N2CCCNCC2)c1
InChIInChI=1S/C16H27N3O2/c1-16(2,20-3)5-10-21-15-11-14(12-18-13-15)19-8-4-6-17-7-9-19/h11-13,17H,4-10H2,1-3H3
InChIKeyQCOGYFJIDAOMBS-UHFFFAOYSA-N
XLogP2.08
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]piperazine
CID 103036447
1-(5-butoxy-3-pyridinyl)-1,5-diazocane
CID 11494630
1-(5-butoxy-3-pyridinyl)piperazine
CID 22478494
1-(5-methoxy-3-pyridinyl)piperazine;dihydrochloride
CID 126809385
N,N-dimethyl-2-[(5-pyrrolidin-1-yl-3-pyridinyl)oxy]ethanamine
CID 122182214
1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane
CID 64565536
5-(1,4-diazepan-1-yl)pyridin-3-ol
CID 10559695
1-[5-[(3-methyl-2-pyridinyl)methoxy]-3-pyridinyl]piperazine
CID 115982424
3-(azetidin-1-yl)-5-(2,2,2-trifluoroethoxy)pyridine
CID 171552910
1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane
CID 80693994
1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
CID 65364808
1-(5-methoxy-2-pyridinyl)-1,4-diazepane
CID 83848456

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane (CID 103036448) is 1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane is COC(C)(C)CCOc1cncc(N2CCCNCC2)c1.
What is the InChIKey of 1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane?
The InChIKey is QCOGYFJIDAOMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-16(2,20-3)5-10-21-15-11-14(12-18-13-15)19-8-4-6-17-7-9-19/h11-13,17H,4-10H2,1-3H3.
What are the key properties of 1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane?
1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane has a molecular weight of 293.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 103036448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).