1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane

C21H36N4 — CID 170863358

IUPAC1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
SMILESCN1CCN(CCCc2ccc(CN3CCCN(C)CC3)cc2)CC1
InChIInChI=1S/C21H36N4/c1-22-10-4-12-25(18-15-22)19-21-8-6-20(7-9-21)5-3-11-24-16-13-23(2)14-17-24/h6-9H,3-5,10-19H2,1-2H3
InChIKeyVRMIAUHLKXJIHR-UHFFFAOYSA-N
MW344.55 g/mol
LogP2.00
Rot. Bonds6

About 1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane

1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane (PubChem CID 170863358) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is 1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
PubChem CID170863358
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Name1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
SMILESCN1CCN(CCCc2ccc(CN3CCCN(C)CC3)cc2)CC1
InChIInChI=1S/C21H36N4/c1-22-10-4-12-25(18-15-22)19-21-8-6-20(7-9-21)5-3-11-24-16-13-23(2)14-17-24/h6-9H,3-5,10-19H2,1-2H3
InChIKeyVRMIAUHLKXJIHR-UHFFFAOYSA-N
XLogP2.00
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
CID 166880014
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
CID 115341733
trifluoro-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]boranuide
CID 170862731
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
CID 158603186
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane
CID 170863657
1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane
CID 86599629
4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 170862464
4-methyl-N-(4-methylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]aniline
CID 170864082

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane (CID 170863358) is 1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane is CN1CCN(CCCc2ccc(CN3CCCN(C)CC3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane?
The InChIKey is VRMIAUHLKXJIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4/c1-22-10-4-12-25(18-15-22)19-21-8-6-20(7-9-21)5-3-11-24-16-13-23(2)14-17-24/h6-9H,3-5,10-19H2,1-2H3.
What are the key properties of 1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane?
1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane has a molecular weight of 344.55 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 170863358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).