1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine

C16H28N4O — CID 95329279

IUPAC1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCCCN/C(N)=N/C[C@H](c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C16H28N4O/c1-5-6-11-18-16(17)19-12-15(20(2)3)13-7-9-14(21-4)10-8-13/h7-10,15H,5-6,11-12H2,1-4H3,(H3,17,18,19)/t15-/m1/s1
InChIKeyNJMXEYFODWUGRY-OAHLLOKOSA-N
MW292.43 g/mol
LogP2.00
Rot. Bonds8

About 1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine

1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 95329279) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID95329279
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCCCN/C(N)=N/C[C@H](c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C16H28N4O/c1-5-6-11-18-16(17)19-12-15(20(2)3)13-7-9-14(21-4)10-8-13/h7-10,15H,5-6,11-12H2,1-4H3,(H3,17,18,19)/t15-/m1/s1
InChIKeyNJMXEYFODWUGRY-OAHLLOKOSA-N
XLogP2.00
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.00
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'}

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Related Compounds

2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine
CID 111067464
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propylguanidine
CID 62364368
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
1-butyl-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]guanidine
CID 111027514
2-[2-(dimethylamino)-2-phenylethyl]-1-(4-methoxyphenyl)guanidine
CID 111026174
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110916519
3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 97027616
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405307
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074128
1-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]guanidine
CID 111029512
1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111101535

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine (CID 95329279) is 1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine is CCCCN/C(N)=N/C[C@H](c1ccc(OC)cc1)N(C)C.
What is the InChIKey of 1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is NJMXEYFODWUGRY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H28N4O/c1-5-6-11-18-16(17)19-12-15(20(2)3)13-7-9-14(21-4)10-8-13/h7-10,15H,5-6,11-12H2,1-4H3,(H3,17,18,19)/t15-/m1/s1.
What are the key properties of 1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine?
1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 292.43 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 95329279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).