N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride

C27H32ClNO — CID 54598889

IUPACN,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride
SMILESC=CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CC)CC.Cl
InChIInChI=1S/C27H31NO.ClH/c1-4-26(28(5-2)6-3)22-29-27(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25;/h4,7-21,26H,1,5-6,22H2,2-3H3;1H
InChIKeyGFKPBZVSKDOVRA-UHFFFAOYSA-N
MW422.01 g/mol
LogP6.31
Rot. Bonds10

About N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride

N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride (PubChem CID 54598889) has the molecular formula C27H32ClNO and a molecular weight of 422.01 g/mol. Its IUPAC name is N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride
PubChem CID54598889
Molecular FormulaC27H32ClNO
Molecular Weight422.01 g/mol
Exact Mass421.22
IUPAC NameN,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride
SMILESC=CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CC)CC.Cl
InChIInChI=1S/C27H31NO.ClH/c1-4-26(28(5-2)6-3)22-29-27(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25;/h4,7-21,26H,1,5-6,22H2,2-3H3;1H
InChIKeyGFKPBZVSKDOVRA-UHFFFAOYSA-N
XLogP6.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.01
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride?
The IUPAC name of N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride (CID 54598889) is N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride.
What is the SMILES notation for N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride?
The canonical SMILES for N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride is C=CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CC)CC.Cl.
What is the InChIKey of N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride?
The InChIKey is GFKPBZVSKDOVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO.ClH/c1-4-26(28(5-2)6-3)22-29-27(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25;/h4,7-21,26H,1,5-6,22H2,2-3H3;1H.
What are the key properties of N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride?
N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride has a molecular weight of 422.01 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-trityloxybut-3-en-2-amine;hydrochloride is sourced from PubChem (CID 54598889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).