tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane

C35H56N4O2 — CID 177044457

IUPACtert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane
SMILESCC(C)c1ccccc1N1CCCCN(c2ccccc2C(C)C)C1=N/N=C/C(=O)OC(C)(C)C.CCC.CCC
InChIInChI=1S/C29H40N4O2.2C3H8/c1-21(2)23-14-8-10-16-25(23)32-18-12-13-19-33(26-17-11-9-15-24(26)22(3)4)28(32)31-30-20-27(34)35-29(5,6)7;2*1-3-2/h8-11,14-17,20-22H,12-13,18-19H2,1-7H3;2*3H2,1-2H3/b30-20+;;
InChIKeyPYNAUCOTZDHDFL-ZEUJFDPDSA-N
MW564.86 g/mol
LogP9.56
Rot. Bonds6

About tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane

tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane (PubChem CID 177044457) has the molecular formula C35H56N4O2 and a molecular weight of 564.86 g/mol. Its IUPAC name is tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane.

Molecular Properties

Compound Nametert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane
PubChem CID177044457
Molecular FormulaC35H56N4O2
Molecular Weight564.86 g/mol
Exact Mass564.44
IUPAC Nametert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane
SMILESCC(C)c1ccccc1N1CCCCN(c2ccccc2C(C)C)C1=N/N=C/C(=O)OC(C)(C)C.CCC.CCC
InChIInChI=1S/C29H40N4O2.2C3H8/c1-21(2)23-14-8-10-16-25(23)32-18-12-13-19-33(26-17-11-9-15-24(26)22(3)4)28(32)31-30-20-27(34)35-29(5,6)7;2*1-3-2/h8-11,14-17,20-22H,12-13,18-19H2,1-7H3;2*3H2,1-2H3/b30-20+;;
InChIKeyPYNAUCOTZDHDFL-ZEUJFDPDSA-N
XLogP9.56
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane?
The IUPAC name of tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane (CID 177044457) is tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane.
What is the SMILES notation for tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane?
The canonical SMILES for tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane is CC(C)c1ccccc1N1CCCCN(c2ccccc2C(C)C)C1=N/N=C/C(=O)OC(C)(C)C.CCC.CCC.
What is the InChIKey of tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane?
The InChIKey is PYNAUCOTZDHDFL-ZEUJFDPDSA-N. The full InChI is InChI=1S/C29H40N4O2.2C3H8/c1-21(2)23-14-8-10-16-25(23)32-18-12-13-19-33(26-17-11-9-15-24(26)22(3)4)28(32)31-30-20-27(34)35-29(5,6)7;2*1-3-2/h8-11,14-17,20-22H,12-13,18-19H2,1-7H3;2*3H2,1-2H3/b30-20+;;.
What are the key properties of tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane?
tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane has a molecular weight of 564.86 g/mol, XLogP of 9.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-[[1,3-bis(2-propan-2-ylphenyl)-1,3-diazepan-2-ylidene]hydrazinylidene]acetate;propane is sourced from PubChem (CID 177044457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).