1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide

C18H29ClIN3O2 — CID 111294938

IUPAC1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC1CC1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-3-20-18(21-10-16(23)13-24-12-14-8-9-14)22(2)11-15-6-4-5-7-17(15)19;/h4-7,14,16,23H,3,8-13H2,1-2H3,(H,20,21);1H
InChIKeyPBKDSAIMEMEPBK-UHFFFAOYSA-N
MW481.81 g/mol
LogP3.14
Rot. Bonds9

About 1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111294938) has the molecular formula C18H29ClIN3O2 and a molecular weight of 481.81 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111294938
Molecular FormulaC18H29ClIN3O2
Molecular Weight481.81 g/mol
Exact Mass481.10
IUPAC Name1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC1CC1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-3-20-18(21-10-16(23)13-24-12-14-8-9-14)22(2)11-15-6-4-5-7-17(15)19;/h4-7,14,16,23H,3,8-13H2,1-2H3,(H,20,21);1H
InChIKeyPBKDSAIMEMEPBK-UHFFFAOYSA-N
XLogP3.14
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111293244
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
CID 111414534
1-[(2-bromophenyl)methyl]-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
CID 111275828
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111294420
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111362930
1-benzyl-3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
CID 110950878
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-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951755
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111294587
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
3-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111294807

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111294938) is 1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CC(O)COCC1CC1)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is PBKDSAIMEMEPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2.HI/c1-3-20-18(21-10-16(23)13-24-12-14-8-9-14)22(2)11-15-6-4-5-7-17(15)19;/h4-7,14,16,23H,3,8-13H2,1-2H3,(H,20,21);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 481.81 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111294938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).