1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

C19H35IN4O — CID 111606608

IUPAC1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)Cc1cccc(CN/C(=N/C)NCC(C)(C)OC)c1.I
InChIInChI=1S/C19H34N4O.HI/c1-7-23(8-2)14-17-11-9-10-16(12-17)13-21-18(20-5)22-15-19(3,4)24-6;/h9-12H,7-8,13-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyXCGHSOQDOIBANP-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.24
Rot. Bonds9

About 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111606608) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111606608
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)Cc1cccc(CN/C(=N/C)NCC(C)(C)OC)c1.I
InChIInChI=1S/C19H34N4O.HI/c1-7-23(8-2)14-17-11-9-10-16(12-17)13-21-18(20-5)22-15-19(3,4)24-6;/h9-12H,7-8,13-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyXCGHSOQDOIBANP-UHFFFAOYSA-N
XLogP3.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.24
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-[[3-(methoxymethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605662
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111200729
tert-butyl N-[2-[[N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883934
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200730
N-ethyl-3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111605791
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170488
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250801
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340574
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
CID 111593916
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111213375
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967778
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416893

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (CID 111606608) is 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is CCN(CC)Cc1cccc(CN/C(=N/C)NCC(C)(C)OC)c1.I.
What is the InChIKey of 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is XCGHSOQDOIBANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-7-23(8-2)14-17-11-9-10-16(12-17)13-21-18(20-5)22-15-19(3,4)24-6;/h9-12H,7-8,13-15H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111606608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).