2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C19H27IN4O — CID 75369597

IUPAC2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCc1ccccn1.I
InChIInChI=1S/C19H26N4O.HI/c1-16(17-9-4-3-5-10-17)24-14-8-13-22-19(20-2)23-15-18-11-6-7-12-21-18;/h3-7,9-12,16H,8,13-15H2,1-2H3,(H2,20,22,23);1H
InChIKeyLWIROMQECPELPC-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.53
Rot. Bonds8

About 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 75369597) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID75369597
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCc1ccccn1.I
InChIInChI=1S/C19H26N4O.HI/c1-16(17-9-4-3-5-10-17)24-14-8-13-22-19(20-2)23-15-18-11-6-7-12-21-18;/h3-7,9-12,16H,8,13-15H2,1-2H3,(H2,20,22,23);1H
InChIKeyLWIROMQECPELPC-UHFFFAOYSA-N
XLogP3.53
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111965268
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
N-methyl-2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111403644
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968847
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970785
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111832995
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403487
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971118

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 75369597) is 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCOC(C)c1ccccc1)NCc1ccccn1.I.
What is the InChIKey of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LWIROMQECPELPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-16(17-9-4-3-5-10-17)24-14-8-13-22-19(20-2)23-15-18-11-6-7-12-21-18;/h3-7,9-12,16H,8,13-15H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 75369597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).