N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine

C32H47NO8 — CID 16757024

IUPACN-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine
SMILESCOc1cc(CNCc2ccc3c(c2)OCCOCCOCCC/C=C/CCCOCCOCCO3)cc(OC)c1
InChIInChI=1S/C32H47NO8/c1-34-29-21-28(22-30(24-29)35-2)26-33-25-27-9-10-31-32(23-27)41-20-18-39-16-14-37-12-8-6-4-3-5-7-11-36-13-15-38-17-19-40-31/h3-4,9-10,21-24,33H,5-8,11-20,25-26H2,1-2H3/b4-3+
InChIKeyDPEDGMILSAJRJT-ONEGZZNKSA-N
MW573.73 g/mol
LogP4.95
Rot. Bonds6

About N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine

N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine (PubChem CID 16757024) has the molecular formula C32H47NO8 and a molecular weight of 573.73 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine
PubChem CID16757024
Molecular FormulaC32H47NO8
Molecular Weight573.73 g/mol
Exact Mass573.33
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine
SMILESCOc1cc(CNCc2ccc3c(c2)OCCOCCOCCC/C=C/CCCOCCOCCO3)cc(OC)c1
InChIInChI=1S/C32H47NO8/c1-34-29-21-28(22-30(24-29)35-2)26-33-25-27-9-10-31-32(23-27)41-20-18-39-16-14-37-12-8-6-4-3-5-7-11-36-13-15-38-17-19-40-31/h3-4,9-10,21-24,33H,5-8,11-20,25-26H2,1-2H3/b4-3+
InChIKeyDPEDGMILSAJRJT-ONEGZZNKSA-N
XLogP4.95
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.73
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
1-[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451225
N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine
CID 101451223
1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451224
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18437826
1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 30609570
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
N-[(3,5-dimethoxyphenyl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 78809930

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine (CID 16757024) is N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine is COc1cc(CNCc2ccc3c(c2)OCCOCCOCCC/C=C/CCCOCCOCCO3)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine?
The InChIKey is DPEDGMILSAJRJT-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H47NO8/c1-34-29-21-28(22-30(24-29)35-2)26-33-25-27-9-10-31-32(23-27)41-20-18-39-16-14-37-12-8-6-4-3-5-7-11-36-13-15-38-17-19-40-31/h3-4,9-10,21-24,33H,5-8,11-20,25-26H2,1-2H3/b4-3+.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine?
N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine has a molecular weight of 573.73 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine is sourced from PubChem (CID 16757024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).