1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C19H31ClIN3O2 — CID 111294420

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C19H30ClN3O2.HI/c1-3-21-19(23(2)14-16-8-4-5-10-18(16)20)22-11-7-12-24-15-17-9-6-13-25-17;/h4-5,8,10,17H,3,6-7,9,11-15H2,1-2H3,(H,21,22);1H
InChIKeyMFUYOBMKJIMVDA-UHFFFAOYSA-N
MW495.83 g/mol
LogP3.94
Rot. Bonds9

About 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111294420) has the molecular formula C19H31ClIN3O2 and a molecular weight of 495.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111294420
Molecular FormulaC19H31ClIN3O2
Molecular Weight495.83 g/mol
Exact Mass495.11
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C19H30ClN3O2.HI/c1-3-21-19(23(2)14-16-8-4-5-10-18(16)20)22-11-7-12-24-15-17-9-6-13-25-17;/h4-5,8,10,17H,3,6-7,9,11-15H2,1-2H3,(H,21,22);1H
InChIKeyMFUYOBMKJIMVDA-UHFFFAOYSA-N
XLogP3.94
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.83
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111295041
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111294649
1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951755
3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496849
N-[(2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182486
1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294938
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111340234
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine
CID 111295035
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111305876

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111294420) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is MFUYOBMKJIMVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O2.HI/c1-3-21-19(23(2)14-16-8-4-5-10-18(16)20)22-11-7-12-24-15-17-9-6-13-25-17;/h4-5,8,10,17H,3,6-7,9,11-15H2,1-2H3,(H,21,22);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 495.83 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111294420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).