1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane

C14H22BrN3O — CID 80667519

IUPAC1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane
SMILESCOc1ncccc1CN1CCCN(CCBr)CC1
InChIInChI=1S/C14H22BrN3O/c1-19-14-13(4-2-6-16-14)12-18-8-3-7-17(9-5-15)10-11-18/h2,4,6H,3,5,7-12H2,1H3
InChIKeyZJYSFAISQFBHQD-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.99
Rot. Bonds5

About 1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane

1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane (PubChem CID 80667519) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane
PubChem CID80667519
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane
SMILESCOc1ncccc1CN1CCCN(CCBr)CC1
InChIInChI=1S/C14H22BrN3O/c1-19-14-13(4-2-6-16-14)12-18-8-3-7-17(9-5-15)10-11-18/h2,4,6H,3,5,7-12H2,1H3
InChIKeyZJYSFAISQFBHQD-UHFFFAOYSA-N
XLogP1.99
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine
CID 80676486
methyl 3-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]propanoate
CID 115537166
1-[(2-methoxy-3-pyridinyl)methyl]piperazine
CID 22032016
4-[[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 136537455
1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
CID 22678407
1-[(2-methoxy-3-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502539
formic acid;1-[4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 154921946
3-[[4-(2-chloroethoxy)piperidin-1-yl]methyl]-2-methoxypyridine
CID 82701884
(3S)-3-hydroxy-1-[(2-methoxy-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 100649159
N-[(2R)-butan-2-yl]-2-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 99838420
(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97457922
7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97404757

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane (CID 80667519) is 1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane is COc1ncccc1CN1CCCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is ZJYSFAISQFBHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-19-14-13(4-2-6-16-14)12-18-8-3-7-17(9-5-15)10-11-18/h2,4,6H,3,5,7-12H2,1H3.
What are the key properties of 1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane?
1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 328.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 80667519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).