1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide

C21H35IN4 — CID 111978291

IUPAC1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
SMILESC=CCN1CCC(N/C(=N/C)NCc2ccc(C(C)(C)C)cc2)CC1.I
InChIInChI=1S/C21H34N4.HI/c1-6-13-25-14-11-19(12-15-25)24-20(22-5)23-16-17-7-9-18(10-8-17)21(2,3)4;/h6-10,19H,1,11-16H2,2-5H3,(H2,22,23,24);1H
InChIKeyPBJCJODNYUMRGG-UHFFFAOYSA-N
MW470.44 g/mol
LogP3.92
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide

1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111978291) has the molecular formula C21H35IN4 and a molecular weight of 470.44 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111978291
Molecular FormulaC21H35IN4
Molecular Weight470.44 g/mol
Exact Mass470.19
IUPAC Name1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
SMILESC=CCN1CCC(N/C(=N/C)NCc2ccc(C(C)(C)C)cc2)CC1.I
InChIInChI=1S/C21H34N4.HI/c1-6-13-25-14-11-19(12-15-25)24-20(22-5)23-16-17-7-9-18(10-8-17)21(2,3)4;/h6-10,19H,1,11-16H2,2-5H3,(H2,22,23,24);1H
InChIKeyPBJCJODNYUMRGG-UHFFFAOYSA-N
XLogP3.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.92
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine
CID 111978310
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977980
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
CID 111977993
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994362
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994872
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318699
N-methyl-4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111316247
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019232
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019262
N-butyl-4-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111017866

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide (CID 111978291) is 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide is C=CCN1CCC(N/C(=N/C)NCc2ccc(C(C)(C)C)cc2)CC1.I.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is PBJCJODNYUMRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4.HI/c1-6-13-25-14-11-19(12-15-25)24-20(22-5)23-16-17-7-9-18(10-8-17)21(2,3)4;/h6-10,19H,1,11-16H2,2-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 470.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111978291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).