3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol

C64H52N2O4 — CID 122374363

IUPAC3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol
SMILESOc1c(CNCc2ccccc2)cc2ccccc2c1-c1c(OCc2cccc(COc3ccc4ccccc4c3-c3c(O)c(CNCc4ccccc4)cc4ccccc34)c2)ccc2ccccc12
InChIInChI=1S/C64H52N2O4/c67-63-51(39-65-37-43-16-3-1-4-17-43)35-49-24-9-13-28-55(49)61(63)59-53-26-11-7-22-47(53)30-32-57(59)69-41-45-20-15-21-46(34-45)42-70-58-33-31-48-23-8-12-27-54(48)60(58)62-56-29-14-10-25-50(56)36-52(64(62)68)40-66-38-44-18-5-2-6-19-44/h1-36,65-68H,37-42H2
InChIKeyCSCZGRYNFFUNRP-UHFFFAOYSA-N
MW913.13 g/mol
LogP14.78
Rot. Bonds16

About 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol

3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol (PubChem CID 122374363) has the molecular formula C64H52N2O4 and a molecular weight of 913.13 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol
PubChem CID122374363
Molecular FormulaC64H52N2O4
Molecular Weight913.13 g/mol
Exact Mass912.39
IUPAC Name3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol
SMILESOc1c(CNCc2ccccc2)cc2ccccc2c1-c1c(OCc2cccc(COc3ccc4ccccc4c3-c3c(O)c(CNCc4ccccc4)cc4ccccc34)c2)ccc2ccccc12
InChIInChI=1S/C64H52N2O4/c67-63-51(39-65-37-43-16-3-1-4-17-43)35-49-24-9-13-28-55(49)61(63)59-53-26-11-7-22-47(53)30-32-57(59)69-41-45-20-15-21-46(34-45)42-70-58-33-31-48-23-8-12-27-54(48)60(58)62-56-29-14-10-25-50(56)36-52(64(62)68)40-66-38-44-18-5-2-6-19-44/h1-36,65-68H,37-42H2
InChIKeyCSCZGRYNFFUNRP-UHFFFAOYSA-N
XLogP14.78
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.13
LogP ≤ 514.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol with MolForge

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Related Compounds

2-[(3-methylphenyl)methoxy]-1-phenylnaphthalene
CID 132584959
2-[1-[7-[[3-[[1-[2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 176864187
1-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-3-(4-methylphenyl)urea
CID 58058387
N-[3-[[1-(3-formyl-2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxymethyl]phenyl]-1H-pyrrole-2-carboxamide
CID 102033418
dimethyl-[1-(2-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxygallane
CID 16689049
2-methoxy-1-(2-methoxynaphthalen-1-yl)-3-phenylmethoxynaphthalene
CID 172829442
N-[(2-phenylmethoxynaphthalen-1-yl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 2972927
2-[1-[2-[[4-[[1-[2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 169258581
3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 10985666
2-[[4-(bromomethyl)phenyl]methoxy]-1-[2-[[4-(bromomethyl)phenyl]methoxy]naphthalen-1-yl]naphthalene
CID 11227562
2-[[1-[2-[(1-carboxynaphthalen-2-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylic acid
CID 171648145
3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde
CID 139985120

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol?
The IUPAC name of 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol (CID 122374363) is 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol.
What is the SMILES notation for 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol?
The canonical SMILES for 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol is Oc1c(CNCc2ccccc2)cc2ccccc2c1-c1c(OCc2cccc(COc3ccc4ccccc4c3-c3c(O)c(CNCc4ccccc4)cc4ccccc34)c2)ccc2ccccc12.
What is the InChIKey of 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol?
The InChIKey is CSCZGRYNFFUNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52N2O4/c67-63-51(39-65-37-43-16-3-1-4-17-43)35-49-24-9-13-28-55(49)61(63)59-53-26-11-7-22-47(53)30-32-57(59)69-41-45-20-15-21-46(34-45)42-70-58-33-31-48-23-8-12-27-54(48)60(58)62-56-29-14-10-25-50(56)36-52(64(62)68)40-66-38-44-18-5-2-6-19-44/h1-36,65-68H,37-42H2.
What are the key properties of 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol?
3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol has a molecular weight of 913.13 g/mol, XLogP of 14.78, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-1-[2-[[3-[[1-[3-[(benzylamino)methyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-ol is sourced from PubChem (CID 122374363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).