1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane

C20H27N3O — CID 134699200

IUPAC1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane
SMILESCc1cnccc1N1CCCN(CCOCc2ccccc2)CC1
InChIInChI=1S/C20H27N3O/c1-18-16-21-9-8-20(18)23-11-5-10-22(12-13-23)14-15-24-17-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3
InChIKeyXHMMJJLWOCTBMH-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.12
Rot. Bonds6

About 1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane

1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane (PubChem CID 134699200) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane
PubChem CID134699200
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane
SMILESCc1cnccc1N1CCCN(CCOCc2ccccc2)CC1
InChIInChI=1S/C20H27N3O/c1-18-16-21-9-8-20(18)23-11-5-10-22(12-13-23)14-15-24-17-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3
InChIKeyXHMMJJLWOCTBMH-UHFFFAOYSA-N
XLogP3.12
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane
CID 70724320
1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane
CID 131941591
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
N-[(2-methoxyphenyl)methyl]-2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]acetamide
CID 134700861
4-[2-(4-benzhydrylidenepiperidin-1-yl)ethoxymethyl]pyridine
CID 139685650
1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane
CID 70726809
1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane
CID 70713672
2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 79839795
1-(2-ethoxyethyl)-4-pyridin-2-yl-1,4-diazepane
CID 75506679
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane?
The IUPAC name of 1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane (CID 134699200) is 1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane?
The canonical SMILES for 1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane is Cc1cnccc1N1CCCN(CCOCc2ccccc2)CC1.
What is the InChIKey of 1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane?
The InChIKey is XHMMJJLWOCTBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-18-16-21-9-8-20(18)23-11-5-10-22(12-13-23)14-15-24-17-19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3.
What are the key properties of 1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane?
1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane has a molecular weight of 325.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane is sourced from PubChem (CID 134699200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).