1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane

C26H30N2O — CID 3504190

IUPAC1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1C(c1cccc(OCc2ccccc2)c1)N1CCCNCC1
InChIInChI=1S/C26H30N2O/c1-21-9-5-6-14-25(21)26(28-17-8-15-27-16-18-28)23-12-7-13-24(19-23)29-20-22-10-3-2-4-11-22/h2-7,9-14,19,26-27H,8,15-18,20H2,1H3
InChIKeyGDKYCQDIWPSIGU-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.96
Rot. Bonds6

About 1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane

1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3504190) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3504190
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1C(c1cccc(OCc2ccccc2)c1)N1CCCNCC1
InChIInChI=1S/C26H30N2O/c1-21-9-5-6-14-25(21)26(28-17-8-15-27-16-18-28)23-12-7-13-24(19-23)29-20-22-10-3-2-4-11-22/h2-7,9-14,19,26-27H,8,15-18,20H2,1H3
InChIKeyGDKYCQDIWPSIGU-UHFFFAOYSA-N
XLogP4.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3759921
1-[(3-phenylmethoxyphenyl)-pyridin-3-ylmethyl]-1,4-diazepane
CID 3770169
1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3747633
1-[(4-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]piperazine
CID 4209262
3-[1,4-diazepan-1-yl-(3-phenylmethoxyphenyl)methyl]quinoline
CID 3845294
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3625591
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3704373
1-[(3-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3765974
1-[(1R)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propyl]piperazine
CID 171293821
1-[(S)-cyclopropyl-(3-phenylmethoxyphenyl)methyl]piperazine
CID 171281179
1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3346383
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane (CID 3504190) is 1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane is Cc1ccccc1C(c1cccc(OCc2ccccc2)c1)N1CCCNCC1.
What is the InChIKey of 1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is GDKYCQDIWPSIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O/c1-21-9-5-6-14-25(21)26(28-17-8-15-27-16-18-28)23-12-7-13-24(19-23)29-20-22-10-3-2-4-11-22/h2-7,9-14,19,26-27H,8,15-18,20H2,1H3.
What are the key properties of 1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane?
1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 386.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3504190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).