2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

C22H31N5O2 — CID 111279845

IUPAC2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CC1)NCCCn1nc(C)cc1C
InChIInChI=1S/C22H31N5O2/c1-4-23-21(24-10-5-11-27-17(3)12-16(2)26-27)25-14-22(8-9-22)18-6-7-19-20(13-18)29-15-28-19/h6-7,12-13H,4-5,8-11,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyYQAKECZKMDKTQN-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.91
Rot. Bonds8

About 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (PubChem CID 111279845) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
PubChem CID111279845
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CC1)NCCCn1nc(C)cc1C
InChIInChI=1S/C22H31N5O2/c1-4-23-21(24-10-5-11-27-17(3)12-16(2)26-27)25-14-22(8-9-22)18-6-7-19-20(13-18)29-15-28-19/h6-7,12-13H,4-5,8-11,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyYQAKECZKMDKTQN-UHFFFAOYSA-N
XLogP2.91
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.91
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'}

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Related Compounds

2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627875
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941369
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629416
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111279719
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111783846
1-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570185
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280255
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111830038
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111280254
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229954
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111278656

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (CID 111279845) is 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is CCN/C(=N\CC1(c2ccc3c(c2)OCO3)CC1)NCCCn1nc(C)cc1C.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The InChIKey is YQAKECZKMDKTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-23-21(24-10-5-11-27-17(3)12-16(2)26-27)25-14-22(8-9-22)18-6-7-19-20(13-18)29-15-28-19/h6-7,12-13H,4-5,8-11,14-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine has a molecular weight of 397.52 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111279845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).