methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate

C30H31N3O2 — CID 70652869

IUPACmethyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(CN=C(N)N)c1
InChIInChI=1S/C30H31N3O2/c1-30(2,3)24-12-8-19(9-13-24)26-7-5-6-20-16-21(10-15-27(20)26)25-14-11-22(28(34)35-4)17-23(25)18-33-29(31)32/h5-17H,18H2,1-4H3,(H4,31,32,33)
InChIKeyCUDIYXCEYVGTCI-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.03
Rot. Bonds5

About methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate

methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate (PubChem CID 70652869) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate
PubChem CID70652869
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Namemethyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(CN=C(N)N)c1
InChIInChI=1S/C30H31N3O2/c1-30(2,3)24-12-8-19(9-13-24)26-7-5-6-20-16-21(10-15-27(20)26)25-14-11-22(28(34)35-4)17-23(25)18-33-29(31)32/h5-17H,18H2,1-4H3,(H4,31,32,33)
InChIKeyCUDIYXCEYVGTCI-UHFFFAOYSA-N
XLogP6.03
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate?
The IUPAC name of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate (CID 70652869) is methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate?
The canonical SMILES for methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate is COC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(CN=C(N)N)c1.
What is the InChIKey of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate?
The InChIKey is CUDIYXCEYVGTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-30(2,3)24-12-8-19(9-13-24)26-7-5-6-20-16-21(10-15-27(20)26)25-14-11-22(28(34)35-4)17-23(25)18-33-29(31)32/h5-17H,18H2,1-4H3,(H4,31,32,33).
What are the key properties of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate?
methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate has a molecular weight of 465.60 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate is sourced from PubChem (CID 70652869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).