2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C21H31IN4O — CID 111055254

IUPAC2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCN(CC)C(C/N=C(\N)Nc1cccc(OC)c1)Cc1ccccc1.I
InChIInChI=1S/C21H30N4O.HI/c1-4-25(5-2)19(14-17-10-7-6-8-11-17)16-23-21(22)24-18-12-9-13-20(15-18)26-3;/h6-13,15,19H,4-5,14,16H2,1-3H3,(H3,22,23,24);1H
InChIKeyLVRMMSIDHUVUSY-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.99
Rot. Bonds9

About 2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111055254) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111055254
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCN(CC)C(C/N=C(\N)Nc1cccc(OC)c1)Cc1ccccc1.I
InChIInChI=1S/C21H30N4O.HI/c1-4-25(5-2)19(14-17-10-7-6-8-11-17)16-23-21(22)24-18-12-9-13-20(15-18)26-3;/h6-13,15,19H,4-5,14,16H2,1-3H3,(H3,22,23,24);1H
InChIKeyLVRMMSIDHUVUSY-UHFFFAOYSA-N
XLogP3.99
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.99
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

2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111029219
2-(3-hydroxy-2-phenylpropyl)-1-(3-methoxyphenyl)guanidine
CID 111800004
2-[2-(diethylamino)-3-phenylpropyl]-1-(2-methoxyethyl)guanidine
CID 110924642
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053736
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111051036
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111803114
1-(3-methoxyphenyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111075946
1-(3-methoxyphenyl)-2-(2-phenylmethoxyethyl)guanidine
CID 111600655
2-[2-(3-chlorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111031316
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111055254) is 2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is CCN(CC)C(C/N=C(\N)Nc1cccc(OC)c1)Cc1ccccc1.I.
What is the InChIKey of 2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is LVRMMSIDHUVUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-4-25(5-2)19(14-17-10-7-6-8-11-17)16-23-21(22)24-18-12-9-13-20(15-18)26-3;/h6-13,15,19H,4-5,14,16H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111055254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).