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

C26H28Cl2N2O2 — CID 3634777

IUPAC1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(C(c2cccc(Cl)c2Cl)N2CCCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28Cl2N2O2/c1-31-24-17-20(11-12-23(24)32-18-19-7-3-2-4-8-19)26(30-15-6-13-29-14-16-30)21-9-5-10-22(27)25(21)28/h2-5,7-12,17,26,29H,6,13-16,18H2,1H3
InChIKeyGKVLLJMRRMOOFF-UHFFFAOYSA-N
MW471.43 g/mol
LogP5.97
Rot. Bonds7

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

1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3634777) has the molecular formula C26H28Cl2N2O2 and a molecular weight of 471.43 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3634777
Molecular FormulaC26H28Cl2N2O2
Molecular Weight471.43 g/mol
Exact Mass470.15
IUPAC Name1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(C(c2cccc(Cl)c2Cl)N2CCCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C26H28Cl2N2O2/c1-31-24-17-20(11-12-23(24)32-18-19-7-3-2-4-8-19)26(30-15-6-13-29-14-16-30)21-9-5-10-22(27)25(21)28/h2-5,7-12,17,26,29H,6,13-16,18H2,1H3
InChIKeyGKVLLJMRRMOOFF-UHFFFAOYSA-N
XLogP5.97
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3835706
1-[furan-2-yl-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3443710
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3735914
1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3503340
1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3938650
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3704373
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 5133295
1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 4271499
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[(3-chlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3580291
1-[(4-ethoxy-3-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3635199
1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171295691

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane (CID 3634777) is 1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane is COc1cc(C(c2cccc(Cl)c2Cl)N2CCCNCC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is GKVLLJMRRMOOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O2/c1-31-24-17-20(11-12-23(24)32-18-19-7-3-2-4-8-19)26(30-15-6-13-29-14-16-30)21-9-5-10-22(27)25(21)28/h2-5,7-12,17,26,29H,6,13-16,18H2,1H3.
What are the key properties of 1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 471.43 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3634777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).