1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane

C22H37N3O — CID 170863657

IUPAC1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane
SMILESCOc1ccc(CCCN2CCN(C)CC2)cc1CN1CCCCCC1
InChIInChI=1S/C22H37N3O/c1-23-14-16-24(17-15-23)13-7-8-20-9-10-22(26-2)21(18-20)19-25-11-5-3-4-6-12-25/h9-10,18H,3-8,11-17,19H2,1-2H3
InChIKeyAVTJDHGUFSUADI-UHFFFAOYSA-N
MW359.56 g/mol
LogP3.25
Rot. Bonds7

About 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane

1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane (PubChem CID 170863657) has the molecular formula C22H37N3O and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane.

Molecular Properties

Compound Name1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane
PubChem CID170863657
Molecular FormulaC22H37N3O
Molecular Weight359.56 g/mol
Exact Mass359.29
IUPAC Name1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane
SMILESCOc1ccc(CCCN2CCN(C)CC2)cc1CN1CCCCCC1
InChIInChI=1S/C22H37N3O/c1-23-14-16-24(17-15-23)13-7-8-20-9-10-22(26-2)21(18-20)19-25-11-5-3-4-6-12-25/h9-10,18H,3-8,11-17,19H2,1-2H3
InChIKeyAVTJDHGUFSUADI-UHFFFAOYSA-N
XLogP3.25
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]morpholine
CID 170863421
1-[3-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]propyl]-4-methylpiperazine
CID 170863628
4-[3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]propyl]morpholine
CID 170870160
1-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpiperazine
CID 170862265
1-[3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863549
1-[3-[3-[(2,3-dichlorophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863546
1-[3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]propyl]-4-methylpiperazine
CID 170863622
1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine
CID 170863976
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708
ethane;1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144540102
1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
CID 170863358
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane?
The IUPAC name of 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane (CID 170863657) is 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane.
What is the SMILES notation for 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane?
The canonical SMILES for 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane is COc1ccc(CCCN2CCN(C)CC2)cc1CN1CCCCCC1.
What is the InChIKey of 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane?
The InChIKey is AVTJDHGUFSUADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O/c1-23-14-16-24(17-15-23)13-7-8-20-9-10-22(26-2)21(18-20)19-25-11-5-3-4-6-12-25/h9-10,18H,3-8,11-17,19H2,1-2H3.
What are the key properties of 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane?
1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane has a molecular weight of 359.56 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]azepane is sourced from PubChem (CID 170863657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).