1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C18H30IN5O2 — CID 111250630

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCc1cccc(OC)c1.I
InChIInChI=1S/C18H29N5O2.HI/c1-15(24)23-11-9-22(10-12-23)8-7-20-18(19-2)21-14-16-5-4-6-17(13-16)25-3;/h4-6,13H,7-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyUOQQGDSIKQBTSU-UHFFFAOYSA-N
MW475.38 g/mol
LogP1.14
Rot. Bonds6

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111250630) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111250630
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(C(C)=O)CC1)NCc1cccc(OC)c1.I
InChIInChI=1S/C18H29N5O2.HI/c1-15(24)23-11-9-22(10-12-23)8-7-20-18(19-2)21-14-16-5-4-6-17(13-16)25-3;/h4-6,13H,7-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyUOQQGDSIKQBTSU-UHFFFAOYSA-N
XLogP1.14
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249862
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 75420879
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377967
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846496
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111093344
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415293
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111250023
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111251740
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111835706
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111250630) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCN1CCN(C(C)=O)CC1)NCc1cccc(OC)c1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UOQQGDSIKQBTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-15(24)23-11-9-22(10-12-23)8-7-20-18(19-2)21-14-16-5-4-6-17(13-16)25-3;/h4-6,13H,7-12,14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111250630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).