tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H32N4O2 — CID 146188672

IUPACtert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=N/C(=C\N=C(/C)N=C(c1ccccc1)c1ccccc1)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H32N4O2/c1-21(31-26(23-12-8-6-9-13-23)24-14-10-7-11-15-24)30-20-25(29-5)22-16-18-32(19-17-22)27(33)34-28(2,3)4/h6-16,20H,5,17-19H2,1-4H3/b25-20-,30-21+
InChIKeySCFCPNSFAJOMQZ-OUQVCRABSA-N
MW456.59 g/mol
LogP6.05
Rot. Bonds5

About tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 146188672) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID146188672
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Nametert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=N/C(=C\N=C(/C)N=C(c1ccccc1)c1ccccc1)C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H32N4O2/c1-21(31-26(23-12-8-6-9-13-23)24-14-10-7-11-15-24)30-20-25(29-5)22-16-18-32(19-17-22)27(33)34-28(2,3)4/h6-16,20H,5,17-19H2,1-4H3/b25-20-,30-21+
InChIKeySCFCPNSFAJOMQZ-OUQVCRABSA-N
XLogP6.05
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 146188672) is tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=N/C(=C\N=C(/C)N=C(c1ccccc1)c1ccccc1)C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SCFCPNSFAJOMQZ-OUQVCRABSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-21(31-26(23-12-8-6-9-13-23)24-14-10-7-11-15-24)30-20-25(29-5)22-16-18-32(19-17-22)27(33)34-28(2,3)4/h6-16,20H,5,17-19H2,1-4H3/b25-20-,30-21+.
What are the key properties of tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-[1-(benzhydrylideneamino)ethylideneamino]-1-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 146188672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).