methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate

C21H26N2O2 — CID 86300470

IUPACmethyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H26N2O2/c1-22-12-3-13-23(15-14-22)16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21(24)25-2/h4-11H,3,12-16H2,1-2H3
InChIKeyFAYIZHYBIYZTTN-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.28
Rot. Bonds4

About methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate

methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate (PubChem CID 86300470) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
PubChem CID86300470
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1
InChIInChI=1S/C21H26N2O2/c1-22-12-3-13-23(15-14-22)16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21(24)25-2/h4-11H,3,12-16H2,1-2H3
InChIKeyFAYIZHYBIYZTTN-UHFFFAOYSA-N
XLogP3.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate (CID 86300470) is methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate?
The InChIKey is FAYIZHYBIYZTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-22-12-3-13-23(15-14-22)16-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21(24)25-2/h4-11H,3,12-16H2,1-2H3.
What are the key properties of methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate?
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate has a molecular weight of 338.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 86300470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).