1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C18H29ClIN3O3 — CID 111840274

IUPAC1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1ccc(Cl)cc1OC.I
InChIInChI=1S/C18H28ClN3O3.HI/c1-20-18(21-8-4-9-24-13-16-5-3-10-25-16)22-12-14-6-7-15(19)11-17(14)23-2;/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyMZKRMSNXFJQKNI-UHFFFAOYSA-N
MW497.81 g/mol
LogP3.22
Rot. Bonds9

About 1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111840274) has the molecular formula C18H29ClIN3O3 and a molecular weight of 497.81 g/mol. Its IUPAC name is 1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111840274
Molecular FormulaC18H29ClIN3O3
Molecular Weight497.81 g/mol
Exact Mass497.09
IUPAC Name1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1ccc(Cl)cc1OC.I
InChIInChI=1S/C18H28ClN3O3.HI/c1-20-18(21-8-4-9-24-13-16-5-3-10-25-16)22-12-14-6-7-15(19)11-17(14)23-2;/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyMZKRMSNXFJQKNI-UHFFFAOYSA-N
XLogP3.22
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409393
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408019
N-[(4-chloro-2-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methoxy]acetamide
CID 95616406
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111588432
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111358528
1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111835238
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407594
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111965857
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407981
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111840274) is 1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1ccc(Cl)cc1OC.I.
What is the InChIKey of 1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is MZKRMSNXFJQKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O3.HI/c1-20-18(21-8-4-9-24-13-16-5-3-10-25-16)22-12-14-6-7-15(19)11-17(14)23-2;/h6-7,11,16H,3-5,8-10,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 497.81 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111840274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).