1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

C17H31IN4O — CID 111235810

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(N(C)C)cc1)NC(C)COC.I
InChIInChI=1S/C17H30N4O.HI/c1-14(13-22-5)20-17(18-2)19-12-6-7-15-8-10-16(11-9-15)21(3)4;/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyCSGCWVZPXDRUIN-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.50
Rot. Bonds8

About 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111235810) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
PubChem CID111235810
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(N(C)C)cc1)NC(C)COC.I
InChIInChI=1S/C17H30N4O.HI/c1-14(13-22-5)20-17(18-2)19-12-6-7-15-8-10-16(11-9-15)21(3)4;/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyCSGCWVZPXDRUIN-UHFFFAOYSA-N
XLogP2.50
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976119
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125603
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111763894
1-[5-(diethylamino)pentan-2-yl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine
CID 110998649
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111234442
methyl 4-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111236302
1-[[3-(dimethylamino)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 75420922
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111235445
1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111832737
1-[7-(dimethylamino)heptyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234938
1-[2-(2-butoxyethoxy)ethyl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine
CID 111693096
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine;hydroiodide
CID 111201421

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111235810) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCCCc1ccc(N(C)C)cc1)NC(C)COC.I.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The InChIKey is CSGCWVZPXDRUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-14(13-22-5)20-17(18-2)19-12-6-7-15-8-10-16(11-9-15)21(3)4;/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111235810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).