tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate

C30H29N3O2 — CID 134907500

IUPACtert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccnc(-c2ccccn2)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29N3O2/c1-30(2,3)35-29(34)27(21-22-17-19-32-26(20-22)25-16-10-11-18-31-25)33-28(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-20,27H,21H2,1-3H3
InChIKeyDAXANQQSCVYAGI-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.93
Rot. Bonds7

About tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate

tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate (PubChem CID 134907500) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate
PubChem CID134907500
Molecular FormulaC30H29N3O2
Molecular Weight463.58 g/mol
Exact Mass463.23
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccnc(-c2ccccn2)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29N3O2/c1-30(2,3)35-29(34)27(21-22-17-19-32-26(20-22)25-16-10-11-18-31-25)33-28(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-20,27H,21H2,1-3H3
InChIKeyDAXANQQSCVYAGI-UHFFFAOYSA-N
XLogP5.93
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.93
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-pyridin-2-yl-4-pyridinyl)propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate (CID 134907500) is tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccnc(-c2ccccn2)c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate?
The InChIKey is DAXANQQSCVYAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2/c1-30(2,3)35-29(34)27(21-22-17-19-32-26(20-22)25-16-10-11-18-31-25)33-28(23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-20,27H,21H2,1-3H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate has a molecular weight of 463.58 g/mol, XLogP of 5.93, 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-pyridin-2-yl-4-pyridinyl)propanoate is sourced from PubChem (CID 134907500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).