1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane

C31H41N3O3 — CID 66887441

IUPAC1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
SMILESCOc1ccc(CN2CCCN(Cc3ccc(OC)cc3)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C31H41N3O3/c1-35-29-11-5-26(6-12-29)23-32-17-4-18-33(24-27-7-13-30(36-2)14-8-27)20-22-34(21-19-32)25-28-9-15-31(37-3)16-10-28/h5-16H,4,17-25H2,1-3H3
InChIKeyASBDKLQTNQDULN-UHFFFAOYSA-N
MW503.69 g/mol
LogP4.92
Rot. Bonds9

About 1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane

1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane (PubChem CID 66887441) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane.

Molecular Properties

Compound Name1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
PubChem CID66887441
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC Name1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
SMILESCOc1ccc(CN2CCCN(Cc3ccc(OC)cc3)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C31H41N3O3/c1-35-29-11-5-26(6-12-29)23-32-17-4-18-33(24-27-7-13-30(36-2)14-8-27)20-22-34(21-19-32)25-28-9-15-31(37-3)16-10-28/h5-16H,4,17-25H2,1-3H3
InChIKeyASBDKLQTNQDULN-UHFFFAOYSA-N
XLogP4.92
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
CID 136534336
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane
CID 75397616
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 177488325
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 23381464
1-[(4-methoxyphenyl)methyl]-4-[(1-methylpiperidin-2-yl)methyl]piperazine
CID 75439284
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704

Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane?
The IUPAC name of 1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane (CID 66887441) is 1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane.
What is the SMILES notation for 1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane?
The canonical SMILES for 1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane is COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)CCN(Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane?
The InChIKey is ASBDKLQTNQDULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-35-29-11-5-26(6-12-29)23-32-17-4-18-33(24-27-7-13-30(36-2)14-8-27)20-22-34(21-19-32)25-28-9-15-31(37-3)16-10-28/h5-16H,4,17-25H2,1-3H3.
What are the key properties of 1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane?
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane has a molecular weight of 503.69 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane is sourced from PubChem (CID 66887441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).