1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine

C20H28N4O — CID 111193842

IUPAC1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\CCCc1cccc(OC)c1)NCCc1ccccn1
InChIInChI=1S/C20H28N4O/c1-3-21-20(24-15-12-18-10-4-5-13-22-18)23-14-7-9-17-8-6-11-19(16-17)25-2/h4-6,8,10-11,13,16H,3,7,9,12,14-15H2,1-2H3,(H2,21,23,24)
InChIKeyQUMJLRKVCOMTRF-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.82
Rot. Bonds9

About 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine

1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111193842) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111193842
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\CCCc1cccc(OC)c1)NCCc1ccccn1
InChIInChI=1S/C20H28N4O/c1-3-21-20(24-15-12-18-10-4-5-13-22-18)23-14-7-9-17-8-6-11-19(16-17)25-2/h4-6,8,10-11,13,16H,3,7,9,12,14-15H2,1-2H3,(H2,21,23,24)
InChIKeyQUMJLRKVCOMTRF-UHFFFAOYSA-N
XLogP2.82
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.82
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

1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971307
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194136
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193839
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111214760
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine
CID 111134069
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111169429
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192511
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193365
1-ethyl-2-(2-phenylmethoxyethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111964361
tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883681
methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
CID 111194562

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine (CID 111193842) is 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine is CCN/C(=N\CCCc1cccc(OC)c1)NCCc1ccccn1.
What is the InChIKey of 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is QUMJLRKVCOMTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-3-21-20(24-15-12-18-10-4-5-13-22-18)23-14-7-9-17-8-6-11-19(16-17)25-2/h4-6,8,10-11,13,16H,3,7,9,12,14-15H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine?
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 340.47 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111193842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).