1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C21H31N5O — CID 111390541

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCOCC1CC1
InChIInChI=1S/C21H31N5O/c1-2-22-21(23-11-6-14-27-17-18-9-10-18)24-15-19-7-3-4-8-20(19)16-26-13-5-12-25-26/h3-5,7-8,12-13,18H,2,6,9-11,14-17H2,1H3,(H2,22,23,24)
InChIKeyOHTNAASXADFCFY-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.80
Rot. Bonds11

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111390541) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111390541
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCOCC1CC1
InChIInChI=1S/C21H31N5O/c1-2-22-21(23-11-6-14-27-17-18-9-10-18)24-15-19-7-3-4-8-20(19)16-26-13-5-12-25-26/h3-5,7-8,12-13,18H,2,6,9-11,14-17H2,1H3,(H2,22,23,24)
InChIKeyOHTNAASXADFCFY-UHFFFAOYSA-N
XLogP2.80
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

1-(2-butoxyethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851676
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111667774
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694051
1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852210
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265085
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethylguanidine
CID 111390527
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851523
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111850987
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111392144
1-[3-(cyclopropylmethoxy)propyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 111390609
1-cyclopropyl-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989312

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111390541) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is OHTNAASXADFCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-2-22-21(23-11-6-14-27-17-18-9-10-18)24-15-19-7-3-4-8-20(19)16-26-13-5-12-25-26/h3-5,7-8,12-13,18H,2,6,9-11,14-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111390541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).