2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide

C22H42IN5 — CID 111692803

IUPAC2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C22H41N5.HI/c1-8-23-22(24-14-9-15-27(18(2)3)19(4)5)25-16-20-10-12-21(13-11-20)17-26(6)7;/h10-13,18-19H,8-9,14-17H2,1-7H3,(H2,23,24,25);1H
InChIKeyLPVLOYSJOHRWPF-UHFFFAOYSA-N
MW503.52 g/mol
LogP3.93
Rot. Bonds11

About 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111692803) has the molecular formula C22H42IN5 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
PubChem CID111692803
Molecular FormulaC22H42IN5
Molecular Weight503.52 g/mol
Exact Mass503.25
IUPAC Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C22H41N5.HI/c1-8-23-22(24-14-9-15-27(18(2)3)19(4)5)25-16-20-10-12-21(13-11-20)17-26(6)7;/h10-13,18-19H,8-9,14-17H2,1-7H3,(H2,23,24,25);1H
InChIKeyLPVLOYSJOHRWPF-UHFFFAOYSA-N
XLogP3.93
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.93
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128268
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978892
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692819
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692007
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111691331
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111248470
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111247979
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111247124
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111246852
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111692488
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
CID 111417587
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111691821

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide (CID 111692803) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCCCN(C(C)C)C(C)C.I.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is LPVLOYSJOHRWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5.HI/c1-8-23-22(24-14-9-15-27(18(2)3)19(4)5)25-16-20-10-12-21(13-11-20)17-26(6)7;/h10-13,18-19H,8-9,14-17H2,1-7H3,(H2,23,24,25);1H.
What are the key properties of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide?
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 503.52 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111692803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).