1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride

C25H36ClN5 — CID 140813770

IUPAC1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride
SMILESCC(=N/N=C(/N)NN=C(C)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C25H35N5.ClH/c1-17(19-9-13-21(14-10-19)24(3,4)5)27-29-23(26)30-28-18(2)20-11-15-22(16-12-20)25(6,7)8;/h9-16H,1-8H3,(H3,26,29,30);1H
InChIKeyOANXCYYCRDYKEY-UHFFFAOYSA-N
MW442.05 g/mol
LogP5.76
Rot. Bonds4

About 1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride

1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride (PubChem CID 140813770) has the molecular formula C25H36ClN5 and a molecular weight of 442.05 g/mol. Its IUPAC name is 1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride
PubChem CID140813770
Molecular FormulaC25H36ClN5
Molecular Weight442.05 g/mol
Exact Mass441.27
IUPAC Name1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride
SMILESCC(=N/N=C(/N)NN=C(C)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C25H35N5.ClH/c1-17(19-9-13-21(14-10-19)24(3,4)5)27-29-23(26)30-28-18(2)20-11-15-22(16-12-20)25(6,7)8;/h9-16H,1-8H3,(H3,26,29,30);1H
InChIKeyOANXCYYCRDYKEY-UHFFFAOYSA-N
XLogP5.76
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.05
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine
CID 123753114
1,2-bis[1-(4-chlorophenyl)ethylideneamino]guanidine;hydrochloride
CID 74961259
1,2-bis(1-phenylethylideneamino)guanidine
CID 145026276
[1-(4-tert-butylphenyl)ethylideneamino]urea
CID 5041387
4-amino-N-[1-(4-tert-butylphenyl)ethylideneamino]benzamide
CID 3435127
2-amino-1-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]guanidine
CID 154039238
2-amino-1-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]guanidine
CID 131998211
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]cyclopropanecarboxamide
CID 6019410
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid
CID 155250087

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride?
The IUPAC name of 1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride (CID 140813770) is 1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride?
The canonical SMILES for 1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride is CC(=N/N=C(/N)NN=C(C)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.Cl.
What is the InChIKey of 1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride?
The InChIKey is OANXCYYCRDYKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5.ClH/c1-17(19-9-13-21(14-10-19)24(3,4)5)27-29-23(26)30-28-18(2)20-11-15-22(16-12-20)25(6,7)8;/h9-16H,1-8H3,(H3,26,29,30);1H.
What are the key properties of 1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride?
1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride has a molecular weight of 442.05 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[1-(4-tert-butylphenyl)ethylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 140813770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).