tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate

C31H31N3O2 — CID 85391860

IUPACtert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate
SMILESCc1ccnc(-c2cc(CC(N=C(c3ccccc3)c3ccccc3)C(=O)OC(C)(C)C)ccn2)c1
InChIInChI=1S/C31H31N3O2/c1-22-15-17-32-26(19-22)27-20-23(16-18-33-27)21-28(30(35)36-31(2,3)4)34-29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-20,28H,21H2,1-4H3
InChIKeyQYQWTCNRNQHBHD-UHFFFAOYSA-N
MW477.61 g/mol
LogP6.24
Rot. Bonds7

About tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate

tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate (PubChem CID 85391860) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate
PubChem CID85391860
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate
SMILESCc1ccnc(-c2cc(CC(N=C(c3ccccc3)c3ccccc3)C(=O)OC(C)(C)C)ccn2)c1
InChIInChI=1S/C31H31N3O2/c1-22-15-17-32-26(19-22)27-20-23(16-18-33-27)21-28(30(35)36-31(2,3)4)34-29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-20,28H,21H2,1-4H3
InChIKeyQYQWTCNRNQHBHD-UHFFFAOYSA-N
XLogP6.24
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate (CID 85391860) is tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate is Cc1ccnc(-c2cc(CC(N=C(c3ccccc3)c3ccccc3)C(=O)OC(C)(C)C)ccn2)c1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate?
The InChIKey is QYQWTCNRNQHBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-22-15-17-32-26(19-22)27-20-23(16-18-33-27)21-28(30(35)36-31(2,3)4)34-29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-20,28H,21H2,1-4H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate has a molecular weight of 477.61 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-3-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]propanoate is sourced from PubChem (CID 85391860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).