1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

C20H37N5O — CID 111651124

IUPAC1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CCCOC)NCCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H37N5O/c1-6-21-20(23-14-16-25(4)15-7-17-26-5)22-13-12-18-8-10-19(11-9-18)24(2)3/h8-11H,6-7,12-17H2,1-5H3,(H2,21,22,23)
InChIKeyLUVHNNBVDAEKJG-UHFFFAOYSA-N
MW363.55 g/mol
LogP1.82
Rot. Bonds12

About 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (PubChem CID 111651124) has the molecular formula C20H37N5O and a molecular weight of 363.55 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
PubChem CID111651124
Molecular FormulaC20H37N5O
Molecular Weight363.55 g/mol
Exact Mass363.30
IUPAC Name1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CCCOC)NCCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H37N5O/c1-6-21-20(23-14-16-25(4)15-7-17-26-5)22-13-12-18-8-10-19(11-9-18)24(2)3/h8-11H,6-7,12-17H2,1-5H3,(H2,21,22,23)
InChIKeyLUVHNNBVDAEKJG-UHFFFAOYSA-N
XLogP1.82
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652526
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652910
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111652399
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651024
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589085
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651561
N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111650539
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472965
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652563
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111605955
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
CID 111197170

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (CID 111651124) is 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is CCN/C(=N\CCN(C)CCCOC)NCCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The InChIKey is LUVHNNBVDAEKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O/c1-6-21-20(23-14-16-25(4)15-7-17-26-5)22-13-12-18-8-10-19(11-9-18)24(2)3/h8-11H,6-7,12-17H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine has a molecular weight of 363.55 g/mol, XLogP of 1.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 111651124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).