1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride

C31H41ClN4 — CID 22675799

IUPAC1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride
SMILESCCC(C)c1ccc(N(Cc2ccc(C(C)(C)C)cc2)/C(N)=N/C2NCCc3ccccc32)cc1.Cl
InChIInChI=1S/C31H40N4.ClH/c1-6-22(2)24-13-17-27(18-14-24)35(21-23-11-15-26(16-12-23)31(3,4)5)30(32)34-29-28-10-8-7-9-25(28)19-20-33-29;/h7-18,22,29,33H,6,19-21H2,1-5H3,(H2,32,34);1H
InChIKeyQCHWCAGWRZMESO-UHFFFAOYSA-N
MW505.15 g/mol
LogP7.09
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride

1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride (PubChem CID 22675799) has the molecular formula C31H41ClN4 and a molecular weight of 505.15 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride
PubChem CID22675799
Molecular FormulaC31H41ClN4
Molecular Weight505.15 g/mol
Exact Mass504.30
IUPAC Name1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride
SMILESCCC(C)c1ccc(N(Cc2ccc(C(C)(C)C)cc2)/C(N)=N/C2NCCc3ccccc32)cc1.Cl
InChIInChI=1S/C31H40N4.ClH/c1-6-22(2)24-13-17-27(18-14-24)35(21-23-11-15-26(16-12-23)31(3,4)5)30(32)34-29-28-10-8-7-9-25(28)19-20-33-29;/h7-18,22,29,33H,6,19-21H2,1-5H3,(H2,32,34);1H
InChIKeyQCHWCAGWRZMESO-UHFFFAOYSA-N
XLogP7.09
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.15
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride?
The IUPAC name of 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride (CID 22675799) is 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride is CCC(C)c1ccc(N(Cc2ccc(C(C)(C)C)cc2)/C(N)=N/C2NCCc3ccccc32)cc1.Cl.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride?
The InChIKey is QCHWCAGWRZMESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4.ClH/c1-6-22(2)24-13-17-27(18-14-24)35(21-23-11-15-26(16-12-23)31(3,4)5)30(32)34-29-28-10-8-7-9-25(28)19-20-33-29;/h7-18,22,29,33H,6,19-21H2,1-5H3,(H2,32,34);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride?
1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride has a molecular weight of 505.15 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)guanidine;hydrochloride is sourced from PubChem (CID 22675799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).