1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide

C16H24Cl2IN3O — CID 111197715

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H23Cl2N3O.HI/c1-19-16(20-7-2-8-22-11-12-3-4-12)21-10-13-5-6-14(17)9-15(13)18;/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H2,19,20,21);1H
InChIKeySWJNFYUPXRKNKN-UHFFFAOYSA-N
MW472.20 g/mol
LogP4.09
Rot. Bonds8

About 1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111197715) has the molecular formula C16H24Cl2IN3O and a molecular weight of 472.20 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111197715
Molecular FormulaC16H24Cl2IN3O
Molecular Weight472.20 g/mol
Exact Mass471.03
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccc(Cl)cc1Cl.I
InChIInChI=1S/C16H23Cl2N3O.HI/c1-19-16(20-7-2-8-22-11-12-3-4-12)21-10-13-5-6-14(17)9-15(13)18;/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H2,19,20,21);1H
InChIKeySWJNFYUPXRKNKN-UHFFFAOYSA-N
XLogP4.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.20
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644108
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
1-(cyclopropylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
CID 111197584
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644518
1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111498919
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111367792
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642860
1-[3-(4-chlorophenyl)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111390889
1-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111391438
1-[3-(cyclopropylmethoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444796
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111197715) is 1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCc1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SWJNFYUPXRKNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O.HI/c1-19-16(20-7-2-8-22-11-12-3-4-12)21-10-13-5-6-14(17)9-15(13)18;/h5-6,9,12H,2-4,7-8,10-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 472.20 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111197715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).