1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide

C20H37IN4O — CID 111239554

IUPAC1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1ccccc1CN(C)C)NCC.I
InChIInChI=1S/C20H36N4O.HI/c1-5-7-14-25-15-10-13-22-20(21-6-2)23-16-18-11-8-9-12-19(18)17-24(3)4;/h8-9,11-12H,5-7,10,13-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyMLNIBJNGXUASDD-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.63
Rot. Bonds12

About 1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide

1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111239554) has the molecular formula C20H37IN4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111239554
Molecular FormulaC20H37IN4O
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC Name1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1ccccc1CN(C)C)NCC.I
InChIInChI=1S/C20H36N4O.HI/c1-5-7-14-25-15-10-13-22-20(21-6-2)23-16-18-11-8-9-12-19(18)17-24(3)4;/h8-9,11-12H,5-7,10,13-17H2,1-4H3,(H2,21,22,23);1H
InChIKeyMLNIBJNGXUASDD-UHFFFAOYSA-N
XLogP3.63
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
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

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161689
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394
1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111152153
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360023
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945264
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethylguanidine
CID 111390527
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111130521
1-(2-butoxyethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851676
1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151831
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111776545
1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 110966760

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111239554) is 1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide is CCCCOCCCN/C(=N/Cc1ccccc1CN(C)C)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MLNIBJNGXUASDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.HI/c1-5-7-14-25-15-10-13-22-20(21-6-2)23-16-18-11-8-9-12-19(18)17-24(3)4;/h8-9,11-12H,5-7,10,13-17H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111239554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).