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

C23H39IN6O2 — CID 111291856

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C23H38N6O2.HI/c1-19(30)28-16-14-27(15-17-28)13-10-25-23(24-2)26-18-22(29-11-4-5-12-29)20-6-8-21(31-3)9-7-20;/h6-9,22H,4-5,10-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyGTWQCURVCVUZTE-UHFFFAOYSA-N
MW558.51 g/mol
LogP1.78
Rot. Bonds8

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

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111291856) has the molecular formula C23H39IN6O2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111291856
Molecular FormulaC23H39IN6O2
Molecular Weight558.51 g/mol
Exact Mass558.22
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C23H38N6O2.HI/c1-19(30)28-16-14-27(15-17-28)13-10-25-23(24-2)26-18-22(29-11-4-5-12-29)20-6-8-21(31-3)9-7-20;/h6-9,22H,4-5,10-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyGTWQCURVCVUZTE-UHFFFAOYSA-N
XLogP1.78
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111291685
1-[2-(azepan-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309453
3-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111308867
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111308827
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111347242
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111309004
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 75420879
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111309697
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(5-piperidin-1-ylpentyl)guanidine
CID 111784103
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111292031
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111291900
1-[4-(diethylamino)butyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291758

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111291856) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN1CCN(C(C)=O)CC1)NCC(c1ccc(OC)cc1)N1CCCC1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is GTWQCURVCVUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O2.HI/c1-19(30)28-16-14-27(15-17-28)13-10-25-23(24-2)26-18-22(29-11-4-5-12-29)20-6-8-21(31-3)9-7-20;/h6-9,22H,4-5,10-18H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111291856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).