2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C19H27IN4O — CID 111800117

IUPAC2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(CO)Cc2ccccn2)c1.I
InChIInChI=1S/C19H26N4O.HI/c1-14(2)16-6-5-8-18(11-16)23-19(20)22-12-15(13-24)10-17-7-3-4-9-21-17;/h3-9,11,14-15,24H,10,12-13H2,1-2H3,(H3,20,22,23);1H
InChIKeyLDXQTBQJYVVCIL-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.40
Rot. Bonds7

About 2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111800117) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111800117
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(CO)Cc2ccccn2)c1.I
InChIInChI=1S/C19H26N4O.HI/c1-14(2)16-6-5-8-18(11-16)23-19(20)22-12-15(13-24)10-17-7-3-4-9-21-17;/h3-9,11,14-15,24H,10,12-13H2,1-2H3,(H3,20,22,23);1H
InChIKeyLDXQTBQJYVVCIL-UHFFFAOYSA-N
XLogP3.40
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.40
H-Bond Donors ≤ 53
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111799934
2-(2-methoxy-2-phenylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111043614
1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089630
2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111070570
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111817145
1-(3-propan-2-ylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111758196
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111803089
1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050401
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110032566
2-[(2-imidazol-1-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111074422
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111082492

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111800117) is 2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CC(CO)Cc2ccccn2)c1.I.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is LDXQTBQJYVVCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-14(2)16-6-5-8-18(11-16)23-19(20)22-12-15(13-24)10-17-7-3-4-9-21-17;/h3-9,11,14-15,24H,10,12-13H2,1-2H3,(H3,20,22,23);1H.
What are the key properties of 2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111800117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).