ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate

C27H28N2O2 — CID 102133930

IUPACethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate
SMILESCCOC(=O)C(CC1CN1Cc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O2/c1-2-31-27(30)25(18-24-20-29(24)19-21-12-6-3-7-13-21)28-26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,2,18-20H2,1H3
InChIKeyLDTUKRSPFNLGFZ-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.73
Rot. Bonds9

About ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate

ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate (PubChem CID 102133930) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate
PubChem CID102133930
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate
SMILESCCOC(=O)C(CC1CN1Cc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O2/c1-2-31-27(30)25(18-24-20-29(24)19-21-12-6-3-7-13-21)28-26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,2,18-20H2,1H3
InChIKeyLDTUKRSPFNLGFZ-UHFFFAOYSA-N
XLogP4.73
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate (CID 102133930) is ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate is CCOC(=O)C(CC1CN1Cc1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate?
The InChIKey is LDTUKRSPFNLGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-2-31-27(30)25(18-24-20-29(24)19-21-12-6-3-7-13-21)28-26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,2,18-20H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate?
ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate has a molecular weight of 412.53 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-(1-benzylaziridin-2-yl)propanoate is sourced from PubChem (CID 102133930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).