1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine

C14H28N6O — CID 111651032

IUPAC1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCN(C)CCCOC
InChIInChI=1S/C14H28N6O/c1-4-15-14(17-12-13-6-7-18-19-13)16-8-10-20(2)9-5-11-21-3/h6-7H,4-5,8-12H2,1-3H3,(H,18,19)(H2,15,16,17)
InChIKeyXFKYYLVZHVESBB-UHFFFAOYSA-N
MW296.42 g/mol
LogP0.43
Rot. Bonds10

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 111651032) has the molecular formula C14H28N6O and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID111651032
Molecular FormulaC14H28N6O
Molecular Weight296.42 g/mol
Exact Mass296.23
IUPAC Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccn[nH]1)NCCN(C)CCCOC
InChIInChI=1S/C14H28N6O/c1-4-15-14(17-12-13-6-7-18-19-13)16-8-10-20(2)9-5-11-21-3/h6-7H,4-5,8-12H2,1-3H3,(H,18,19)(H2,15,16,17)
InChIKeyXFKYYLVZHVESBB-UHFFFAOYSA-N
XLogP0.43
TPSA77.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111977708
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111977707
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652602
N'-(3-methoxypropyl)-N'-methyl-N-(1H-pyrazol-5-ylmethyl)ethane-1,2-diamine
CID 115655056
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650654
1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111650585
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651159
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651634
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111651121
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111652052
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650630
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111653344

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine (CID 111651032) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine is CCN/C(=N\Cc1ccn[nH]1)NCCN(C)CCCOC.
What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is XFKYYLVZHVESBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O/c1-4-15-14(17-12-13-6-7-18-19-13)16-8-10-20(2)9-5-11-21-3/h6-7H,4-5,8-12H2,1-3H3,(H,18,19)(H2,15,16,17).
What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine?
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 296.42 g/mol, XLogP of 0.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 111651032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).