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

C17H25Cl2IN6 — CID 111793411

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1Cl)NCC(c1cnn(C)c1)N(C)C.I
InChIInChI=1S/C17H24Cl2N6.HI/c1-20-17(21-8-12-5-6-14(18)7-15(12)19)22-10-16(24(2)3)13-9-23-25(4)11-13;/h5-7,9,11,16H,8,10H2,1-4H3,(H2,20,21,22);1H
InChIKeyADSXIWAKXGMTPR-UHFFFAOYSA-N
MW511.24 g/mol
LogP3.31
Rot. Bonds6

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

1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111793411) has the molecular formula C17H25Cl2IN6 and a molecular weight of 511.24 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111793411
Molecular FormulaC17H25Cl2IN6
Molecular Weight511.24 g/mol
Exact Mass510.06
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)cc1Cl)NCC(c1cnn(C)c1)N(C)C.I
InChIInChI=1S/C17H24Cl2N6.HI/c1-20-17(21-8-12-5-6-14(18)7-15(12)19)22-10-16(24(2)3)13-9-23-25(4)11-13;/h5-7,9,11,16H,8,10H2,1-4H3,(H2,20,21,22);1H
InChIKeyADSXIWAKXGMTPR-UHFFFAOYSA-N
XLogP3.31
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.24
LogP ≤ 53.31
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-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111794999
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793883
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111797078
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
CID 111197586
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798521
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790752
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111762653
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111792115
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 109463086
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796179

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111793411) is 1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(Cl)cc1Cl)NCC(c1cnn(C)c1)N(C)C.I.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is ADSXIWAKXGMTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N6.HI/c1-20-17(21-8-12-5-6-14(18)7-15(12)19)22-10-16(24(2)3)13-9-23-25(4)11-13;/h5-7,9,11,16H,8,10H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 511.24 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111793411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).