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

C21H30N4O — CID 111250081

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1ccc(N(C)C)cc1)NCc1cccc(OC)c1
InChIInChI=1S/C21H30N4O/c1-22-21(24-16-18-7-5-9-20(15-18)26-4)23-14-6-8-17-10-12-19(13-11-17)25(2)3/h5,7,9-13,15H,6,8,14,16H2,1-4H3,(H2,22,23,24)
InChIKeyFRKFGAREHNTOQC-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.06
Rot. Bonds8

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

1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111250081) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111250081
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1ccc(N(C)C)cc1)NCc1cccc(OC)c1
InChIInChI=1S/C21H30N4O/c1-22-21(24-16-18-7-5-9-20(15-18)26-4)23-14-6-8-17-10-12-19(13-11-17)25(2)3/h5,7,9-13,15H,6,8,14,16H2,1-4H3,(H2,22,23,24)
InChIKeyFRKFGAREHNTOQC-UHFFFAOYSA-N
XLogP3.06
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.06
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-dimethoxyphenyl)methyl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine;hydroiodide
CID 111201421
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377768
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111250832
1-[[3-(dimethylamino)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182554
1-[3-(3-methoxyphenyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976023
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976119
3-[2-[[N-[3-(3-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669074
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249617
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200025

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (CID 111250081) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCCCc1ccc(N(C)C)cc1)NCc1cccc(OC)c1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is FRKFGAREHNTOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-22-21(24-16-18-7-5-9-20(15-18)26-4)23-14-6-8-17-10-12-19(13-11-17)25(2)3/h5,7,9-13,15H,6,8,14,16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 354.50 g/mol, XLogP of 3.06, 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-[(3-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111250081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).