1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane

C26H30N2O2 — CID 3704373

IUPAC1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccccc1C(c1ccc(OCc2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C26H30N2O2/c1-29-25-11-6-5-10-24(25)26(28-18-7-16-27-17-19-28)22-12-14-23(15-13-22)30-20-21-8-3-2-4-9-21/h2-6,8-15,26-27H,7,16-20H2,1H3
InChIKeyLRVUFQCONOXOPX-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.66
Rot. Bonds7

About 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane

1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3704373) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3704373
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccccc1C(c1ccc(OCc2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C26H30N2O2/c1-29-25-11-6-5-10-24(25)26(28-18-7-16-27-17-19-28)22-12-14-23(15-13-22)30-20-21-8-3-2-4-9-21/h2-6,8-15,26-27H,7,16-20H2,1H3
InChIKeyLRVUFQCONOXOPX-UHFFFAOYSA-N
XLogP4.66
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3321312
1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3556339
1-[(4-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763712
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 4594062
1-[(4-fluorophenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3558640
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3625591
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3835706
1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3634777
1-[(2-bromophenyl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3453910
1-[(2,4-difluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3766274
1-[(5-chlorothiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3795026
1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3504190

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane (CID 3704373) is 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane is COc1ccccc1C(c1ccc(OCc2ccccc2)cc1)N1CCCNCC1.
What is the InChIKey of 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is LRVUFQCONOXOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-29-25-11-6-5-10-24(25)26(28-18-7-16-27-17-19-28)22-12-14-23(15-13-22)30-20-21-8-3-2-4-9-21/h2-6,8-15,26-27H,7,16-20H2,1H3.
What are the key properties of 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 402.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3704373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).