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

C22H30N2O — CID 3808845

IUPAC1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc(C(C)C)cc2)N2CCCNCC2)cc1
InChIInChI=1S/C22H30N2O/c1-17(2)18-5-7-19(8-6-18)22(24-15-4-13-23-14-16-24)20-9-11-21(25-3)12-10-20/h5-12,17,22-23H,4,13-16H2,1-3H3
InChIKeyBEUVRKPULSSDGJ-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.20
Rot. Bonds5

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

1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane (PubChem CID 3808845) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
PubChem CID3808845
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc(C(C)C)cc2)N2CCCNCC2)cc1
InChIInChI=1S/C22H30N2O/c1-17(2)18-5-7-19(8-6-18)22(24-15-4-13-23-14-16-24)20-9-11-21(25-3)12-10-20/h5-12,17,22-23H,4,13-16H2,1-3H3
InChIKeyBEUVRKPULSSDGJ-UHFFFAOYSA-N
XLogP4.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]piperazine
CID 3987731
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 3798790
1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4585079
1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 5130117
1-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazine
CID 7047760
1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperazine
CID 3960727
1-[(3,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3766847
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 4295254
1-[(5-chlorothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3732982
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 4264818

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane (CID 3808845) is 1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane is COc1ccc(C(c2ccc(C(C)C)cc2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
The InChIKey is BEUVRKPULSSDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-17(2)18-5-7-19(8-6-18)22(24-15-4-13-23-14-16-24)20-9-11-21(25-3)12-10-20/h5-12,17,22-23H,4,13-16H2,1-3H3.
What are the key properties of 1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane?
1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane has a molecular weight of 338.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3808845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).