1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane

C20H25FN2O — CID 4308636

IUPAC1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCCOc1cccc(C(c2ccc(F)cc2)N2CCCNCC2)c1
InChIInChI=1S/C20H25FN2O/c1-2-24-19-6-3-5-17(15-19)20(16-7-9-18(21)10-8-16)23-13-4-11-22-12-14-23/h3,5-10,15,20,22H,2,4,11-14H2,1H3
InChIKeyRFAUZWWTCZREAO-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.61
Rot. Bonds5

About 1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane

1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 4308636) has the molecular formula C20H25FN2O and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID4308636
Molecular FormulaC20H25FN2O
Molecular Weight328.43 g/mol
Exact Mass328.20
IUPAC Name1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCCOc1cccc(C(c2ccc(F)cc2)N2CCCNCC2)c1
InChIInChI=1S/C20H25FN2O/c1-2-24-19-6-3-5-17(15-19)20(16-7-9-18(21)10-8-16)23-13-4-11-22-12-14-23/h3,5-10,15,20,22H,2,4,11-14H2,1H3
InChIKeyRFAUZWWTCZREAO-UHFFFAOYSA-N
XLogP3.61
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 3970423
1-[(3-ethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3289491
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-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3831792
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 4037248
1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3732221
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperazine
CID 4209262
2-(1,4-diazepan-1-yl)-2-(3-ethoxyphenyl)ethanol
CID 61048843
1-[(3-ethoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4320420
1-[(2,3-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 3922190
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane (CID 4308636) is 1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane is CCOc1cccc(C(c2ccc(F)cc2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is RFAUZWWTCZREAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O/c1-2-24-19-6-3-5-17(15-19)20(16-7-9-18(21)10-8-16)23-13-4-11-22-12-14-23/h3,5-10,15,20,22H,2,4,11-14H2,1H3.
What are the key properties of 1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane?
1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 328.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4308636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).