2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

C19H31N7 — CID 111280729

IUPAC2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C19H31N7/c1-6-20-19(22-9-7-11-26-16(3)12-15(2)24-26)23-14-17-8-10-21-18(13-17)25(4)5/h8,10,12-13H,6-7,9,11,14H2,1-5H3,(H2,20,22,23)
InChIKeyNBNKNIOHKITBBS-UHFFFAOYSA-N
MW357.51 g/mol
LogP2.11
Rot. Bonds8

About 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (PubChem CID 111280729) has the molecular formula C19H31N7 and a molecular weight of 357.51 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
PubChem CID111280729
Molecular FormulaC19H31N7
Molecular Weight357.51 g/mol
Exact Mass357.26
IUPAC Name2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C19H31N7/c1-6-20-19(22-9-7-11-26-16(3)12-15(2)24-26)23-14-17-8-10-21-18(13-17)25(4)5/h8,10,12-13H,6-7,9,11,14H2,1-5H3,(H2,20,22,23)
InChIKeyNBNKNIOHKITBBS-UHFFFAOYSA-N
XLogP2.11
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.51
LogP ≤ 52.11
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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine
CID 111279683
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278421
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628140
2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111176381
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111228368
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 111279191
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111278378
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111278832
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111278362
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111774584
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147090
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973738

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The IUPAC name of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (CID 111280729) is 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is CCN/C(=N\Cc1ccnc(N(C)C)c1)NCCCn1nc(C)cc1C.
What is the InChIKey of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
The InChIKey is NBNKNIOHKITBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7/c1-6-20-19(22-9-7-11-26-16(3)12-15(2)24-26)23-14-17-8-10-21-18(13-17)25(4)5/h8,10,12-13H,6-7,9,11,14H2,1-5H3,(H2,20,22,23).
What are the key properties of 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine has a molecular weight of 357.51 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111280729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).