1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane

C20H27N3O — CID 3732221

IUPAC1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCCOc1cccc(C(c2ccc(C)cn2)N2CCCNCC2)c1
InChIInChI=1S/C20H27N3O/c1-3-24-18-7-4-6-17(14-18)20(19-9-8-16(2)15-22-19)23-12-5-10-21-11-13-23/h4,6-9,14-15,20-21H,3,5,10-13H2,1-2H3
InChIKeyXSNWQVSHDQLKBM-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.17
Rot. Bonds5

About 1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane

1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 3732221) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID3732221
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCCOc1cccc(C(c2ccc(C)cn2)N2CCCNCC2)c1
InChIInChI=1S/C20H27N3O/c1-3-24-18-7-4-6-17(14-18)20(19-9-8-16(2)15-22-19)23-12-5-10-21-11-13-23/h4,6-9,14-15,20-21H,3,5,10-13H2,1-2H3
InChIKeyXSNWQVSHDQLKBM-UHFFFAOYSA-N
XLogP3.17
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperazine
CID 4023564
1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4308636
1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3831792
1-[(3-ethoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4320420
1-[(3-bromophenyl)-(5-methyl-2-pyridinyl)methyl]piperazine
CID 3721209
2-(1,4-diazepan-1-yl)-2-(3-ethoxyphenyl)ethanol
CID 61048843
1-[1,3-benzodioxol-5-yl-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3832556
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 4037248
1-[(3-ethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3289491
1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3346383
1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3504190

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane (CID 3732221) is 1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane is CCOc1cccc(C(c2ccc(C)cn2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is XSNWQVSHDQLKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-3-24-18-7-4-6-17(14-18)20(19-9-8-16(2)15-22-19)23-12-5-10-21-11-13-23/h4,6-9,14-15,20-21H,3,5,10-13H2,1-2H3.
What are the key properties of 1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane?
1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 325.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3732221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).