1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane

C24H34N4 — CID 86300181

IUPAC1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2ccc(-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C24H34N4/c1-25-12-3-13-27(17-14-25)20-21-4-6-22(7-5-21)23-8-10-24(11-9-23)28-18-15-26(2)16-19-28/h4-11H,3,12-20H2,1-2H3
InChIKeyRUMNLISNJUOLGY-UHFFFAOYSA-N
MW378.56 g/mol
LogP3.24
Rot. Bonds4

About 1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane

1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane (PubChem CID 86300181) has the molecular formula C24H34N4 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane
PubChem CID86300181
Molecular FormulaC24H34N4
Molecular Weight378.56 g/mol
Exact Mass378.28
IUPAC Name1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2ccc(-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C24H34N4/c1-25-12-3-13-27(17-14-25)20-21-4-6-22(7-5-21)23-8-10-24(11-9-23)28-18-15-26(2)16-19-28/h4-11H,3,12-20H2,1-2H3
InChIKeyRUMNLISNJUOLGY-UHFFFAOYSA-N
XLogP3.24
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane (CID 86300181) is 1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane is CN1CCCN(Cc2ccc(-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane?
The InChIKey is RUMNLISNJUOLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4/c1-25-12-3-13-27(17-14-25)20-21-4-6-22(7-5-21)23-8-10-24(11-9-23)28-18-15-26(2)16-19-28/h4-11H,3,12-20H2,1-2H3.
What are the key properties of 1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane?
1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane has a molecular weight of 378.56 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 86300181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).