2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

C20H33IN4O — CID 111978397

IUPAC2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-6-21-19(23-17-11-12-18(25)24(5)14-17)22-13-15-7-9-16(10-8-15)20(2,3)4;/h7-10,17H,6,11-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyXJZRFJOOVGDGDH-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.28
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 111978397) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID111978397
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C20H32N4O.HI/c1-6-21-19(23-17-11-12-18(25)24(5)14-17)22-13-15-7-9-16(10-8-15)20(2,3)4;/h7-10,17H,6,11-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyXJZRFJOOVGDGDH-UHFFFAOYSA-N
XLogP3.28
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.28
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'}

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Related Compounds

1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-(naphthalen-2-ylmethyl)guanidine
CID 111996031
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111995518
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111996580
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119155463
1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158630
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119156266
2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119155210
1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110987807
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 111996581
1-cyclopentyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110989816

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 111978397) is 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(C)(C)C)cc1)NC1CCC(=O)N(C)C1.I.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is XJZRFJOOVGDGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-6-21-19(23-17-11-12-18(25)24(5)14-17)22-13-15-7-9-16(10-8-15)20(2,3)4;/h7-10,17H,6,11-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111978397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).