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

C21H34N6O — CID 111652822

IUPAC1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCN(C)CCCOC
InChIInChI=1S/C21H34N6O/c1-4-22-21(23-11-14-26(2)12-7-15-28-3)24-17-19-8-5-9-20(16-19)18-27-13-6-10-25-27/h5-6,8-10,13,16H,4,7,11-12,14-15,17-18H2,1-3H3,(H2,22,23,24)
InChIKeyYYPKHVMTBFFWQS-UHFFFAOYSA-N
MW386.54 g/mol
LogP1.95
Rot. Bonds12

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

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111652822) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111652822
Molecular FormulaC21H34N6O
Molecular Weight386.54 g/mol
Exact Mass386.28
IUPAC Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCN(C)CCCOC
InChIInChI=1S/C21H34N6O/c1-4-22-21(23-11-14-26(2)12-7-15-28-3)24-17-19-8-5-9-20(16-19)18-27-13-6-10-25-27/h5-6,8-10,13,16H,4,7,11-12,14-15,17-18H2,1-3H3,(H2,22,23,24)
InChIKeyYYPKHVMTBFFWQS-UHFFFAOYSA-N
XLogP1.95
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111652618
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111652614
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650630
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111248215
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651001
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111652066
1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110973409
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111652128
N,N-diethyl-3-[[N-ethyl-N'-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941550
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111650724
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651634
N-tert-butyl-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111652873

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111652822) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCN(C)CCCOC.
What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is YYPKHVMTBFFWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O/c1-4-22-21(23-11-14-26(2)12-7-15-28-3)24-17-19-8-5-9-20(16-19)18-27-13-6-10-25-27/h5-6,8-10,13,16H,4,7,11-12,14-15,17-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 386.54 g/mol, XLogP of 1.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111652822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).