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

C19H30Cl2IN5O — CID 111306340

IUPAC2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C19H29Cl2N5O.HI/c1-4-22-19(24(3)14-16-5-6-17(20)18(21)13-16)23-7-8-25-9-11-26(12-10-25)15(2)27;/h5-6,13H,4,7-12,14H2,1-3H3,(H,22,23);1H
InChIKeyAWUBPMQFWOGWFT-UHFFFAOYSA-N
MW542.29 g/mol
LogP3.17
Rot. Bonds6

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

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111306340) has the molecular formula C19H30Cl2IN5O and a molecular weight of 542.29 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111306340
Molecular FormulaC19H30Cl2IN5O
Molecular Weight542.29 g/mol
Exact Mass541.09
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(C)=O)CC1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C19H29Cl2N5O.HI/c1-4-22-19(24(3)14-16-5-6-17(20)18(21)13-16)23-7-8-25-9-11-26(12-10-25)15(2)27;/h5-6,13H,4,7-12,14H2,1-3H3,(H,22,23);1H
InChIKeyAWUBPMQFWOGWFT-UHFFFAOYSA-N
XLogP3.17
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294910
1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111306100
1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine
CID 111306399
N-[2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111306265
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111306467
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111294167
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111306373
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111160379
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111294138
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine
CID 111308448
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111514980
1-benzyl-2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111546094

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111306340) is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CCN1CCN(C(C)=O)CC1)N(C)Cc1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is AWUBPMQFWOGWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl2N5O.HI/c1-4-22-19(24(3)14-16-5-6-17(20)18(21)13-16)23-7-8-25-9-11-26(12-10-25)15(2)27;/h5-6,13H,4,7-12,14H2,1-3H3,(H,22,23);1H.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide?
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 542.29 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111306340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).