1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide

C22H30IN5O2 — CID 111169867

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(N2CCNC(=O)C2)cc1.I
InChIInChI=1S/C22H29N5O2.HI/c1-23-22(25-12-11-17-5-9-20(29-2)10-6-17)26-15-18-3-7-19(8-4-18)27-14-13-24-21(28)16-27;/h3-10H,11-16H2,1-2H3,(H,24,28)(H2,23,25,26);1H
InChIKeyCVUDDNDAMKHWAS-UHFFFAOYSA-N
MW523.42 g/mol
LogP2.16
Rot. Bonds7

About 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111169867) has the molecular formula C22H30IN5O2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111169867
Molecular FormulaC22H30IN5O2
Molecular Weight523.42 g/mol
Exact Mass523.14
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(N2CCNC(=O)C2)cc1.I
InChIInChI=1S/C22H29N5O2.HI/c1-23-22(25-12-11-17-5-9-20(29-2)10-6-17)26-15-18-3-7-19(8-4-18)27-14-13-24-21(28)16-27;/h3-10H,11-16H2,1-2H3,(H,24,28)(H2,23,25,26);1H
InChIKeyCVUDDNDAMKHWAS-UHFFFAOYSA-N
XLogP2.16
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111230520
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111589237
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863376
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111277607
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111792781
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194180
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110996742
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111169293
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111678555

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111169867) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(N2CCNC(=O)C2)cc1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CVUDDNDAMKHWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.HI/c1-23-22(25-12-11-17-5-9-20(29-2)10-6-17)26-15-18-3-7-19(8-4-18)27-14-13-24-21(28)16-27;/h3-10H,11-16H2,1-2H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111169867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).