1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane

C14H21N3O — CID 22478507

IUPAC1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane
SMILESC/C=C/Oc1cncc(N2CCCN(C)CC2)c1
InChIInChI=1S/C14H21N3O/c1-3-9-18-14-10-13(11-15-12-14)17-6-4-5-16(2)7-8-17/h3,9-12H,4-8H2,1-2H3/b9-3+
InChIKeyJIBFBGXLOUBKTN-YCRREMRBSA-N
MW247.34 g/mol
LogP2.14
Rot. Bonds3

About 1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane

1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane (PubChem CID 22478507) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane
PubChem CID22478507
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane
SMILESC/C=C/Oc1cncc(N2CCCN(C)CC2)c1
InChIInChI=1S/C14H21N3O/c1-3-9-18-14-10-13(11-15-12-14)17-6-4-5-16(2)7-8-17/h3,9-12H,4-8H2,1-2H3/b9-3+
InChIKeyJIBFBGXLOUBKTN-YCRREMRBSA-N
XLogP2.14
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-(5-cyclopentyloxy-3-pyridinyl)-4-methyl-1,4-diazepane
CID 22478500
3-(azetidin-1-yl)-5-(2,2,2-trifluoroethoxy)pyridine
CID 171552910
N,N-dimethyl-2-[(5-pyrrolidin-1-yl-3-pyridinyl)oxy]ethanamine
CID 122182214
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
2-[5-[5-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,2-oxazol-3-yl]ethanol
CID 134131946
5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride
CID 90489074
1-(5-butoxy-3-pyridinyl)-1,5-diazocane
CID 11494630
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862
1-ethyl-4-(5-methoxy-3-pyridinyl)piperazine
CID 22053538
3-methyl-5-pyrrolidin-1-ylpyridine
CID 89217825
(4-methylpiperazin-1-yl)-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226454
5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide
CID 113320771

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane (CID 22478507) is 1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane is C/C=C/Oc1cncc(N2CCCN(C)CC2)c1.
What is the InChIKey of 1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane?
The InChIKey is JIBFBGXLOUBKTN-YCRREMRBSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-9-18-14-10-13(11-15-12-14)17-6-4-5-16(2)7-8-17/h3,9-12H,4-8H2,1-2H3/b9-3+.
What are the key properties of 1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane?
1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane has a molecular weight of 247.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[(E)-prop-1-enoxy]-3-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 22478507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).