1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H35IN4O — CID 111340516

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1ccccc1CN1CCCCC1.I
InChIInChI=1S/C24H34N4O.HI/c1-25-24(26-15-14-20-10-6-7-13-23(20)29-2)27-18-21-11-4-5-12-22(21)19-28-16-8-3-9-17-28;/h4-7,10-13H,3,8-9,14-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyIHPSLSICMOWMLE-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.21
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111340516) has the molecular formula C24H35IN4O and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111340516
Molecular FormulaC24H35IN4O
Molecular Weight522.48 g/mol
Exact Mass522.19
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1ccccc1CN1CCCCC1.I
InChIInChI=1S/C24H34N4O.HI/c1-25-24(26-15-14-20-10-6-7-13-23(20)29-2)27-18-21-11-4-5-12-22(21)19-28-16-8-3-9-17-28;/h4-7,10-13H,3,8-9,14-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyIHPSLSICMOWMLE-UHFFFAOYSA-N
XLogP4.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
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

1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340331
1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111325522
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111217273
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111215911
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111339085
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375593
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111999763
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111340906
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111339027
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111340516) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1OC)NCc1ccccc1CN1CCCCC1.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IHPSLSICMOWMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O.HI/c1-25-24(26-15-14-20-10-6-7-13-23(20)29-2)27-18-21-11-4-5-12-22(21)19-28-16-8-3-9-17-28;/h4-7,10-13H,3,8-9,14-19H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111340516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).