1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide

C18H20ClIN4 — CID 111319831

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C#N)cc1)NC(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C18H19ClN4.HI/c1-13(16-7-9-17(19)10-8-16)23-18(21-2)22-12-15-5-3-14(11-20)4-6-15;/h3-10,13H,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyCFHYLPOMDFYKAJ-UHFFFAOYSA-N
MW454.74 g/mol
LogP4.26
Rot. Bonds4

About 1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide

1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111319831) has the molecular formula C18H20ClIN4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111319831
Molecular FormulaC18H20ClIN4
Molecular Weight454.74 g/mol
Exact Mass454.04
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C#N)cc1)NC(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C18H19ClN4.HI/c1-13(16-7-9-17(19)10-8-16)23-18(21-2)22-12-15-5-3-14(11-20)4-6-15;/h3-10,13H,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyCFHYLPOMDFYKAJ-UHFFFAOYSA-N
XLogP4.26
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.74
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111498246
1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947962
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
CID 43677704
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111319819
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949000
1-[(4-fluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949028
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950095

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111319831) is 1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(C#N)cc1)NC(C)c1ccc(Cl)cc1.I.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is CFHYLPOMDFYKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4.HI/c1-13(16-7-9-17(19)10-8-16)23-18(21-2)22-12-15-5-3-14(11-20)4-6-15;/h3-10,13H,12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 454.74 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111319831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).