1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine

C17H30N4O — CID 110976119

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H30N4O/c1-18-17(20-13-6-14-22-4)19-12-5-7-15-8-10-16(11-9-15)21(2)3/h8-11H,5-7,12-14H2,1-4H3,(H2,18,19,20)
InChIKeyLHHAZRQOBWCCHD-UHFFFAOYSA-N
MW306.45 g/mol
LogP1.89
Rot. Bonds9

About 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine

1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 110976119) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID110976119
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H30N4O/c1-18-17(20-13-6-14-22-4)19-12-5-7-15-8-10-16(11-9-15)21(2)3/h8-11H,5-7,12-14H2,1-4H3,(H2,18,19,20)
InChIKeyLHHAZRQOBWCCHD-UHFFFAOYSA-N
XLogP1.89
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.89
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'}

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Related Compounds

1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235810
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224923
1-[2-(2-butoxyethoxy)ethyl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine
CID 111693096
1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548085
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine;hydroiodide
CID 111201421
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250081
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377768
3-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)propanamide
CID 110464572
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propylguanidine
CID 111228441
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198510
4-[[[N-[3-[4-(dimethylamino)phenyl]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872804
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351089

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine (CID 110976119) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine is C/N=C(\NCCCOC)NCCCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is LHHAZRQOBWCCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-18-17(20-13-6-14-22-4)19-12-5-7-15-8-10-16(11-9-15)21(2)3/h8-11H,5-7,12-14H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine?
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 306.45 g/mol, XLogP of 1.89, 9 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-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 110976119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).