1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

C19H31IN6 — CID 111158732

IUPAC1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccc(-n2nc(C)cc2C)nc1)NCC.I
InChIInChI=1S/C19H30N6.HI/c1-6-8-11-24(5)19(20-7-2)22-14-17-9-10-18(21-13-17)25-16(4)12-15(3)23-25;/h9-10,12-13H,6-8,11,14H2,1-5H3,(H,20,22);1H
InChIKeyAVLQIYBXIGMBSQ-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.70
Rot. Bonds7

About 1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111158732) has the molecular formula C19H31IN6 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111158732
Molecular FormulaC19H31IN6
Molecular Weight470.40 g/mol
Exact Mass470.17
IUPAC Name1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccc(-n2nc(C)cc2C)nc1)NCC.I
InChIInChI=1S/C19H30N6.HI/c1-6-8-11-24(5)19(20-7-2)22-14-17-9-10-18(21-13-17)25-16(4)12-15(3)23-25;/h9-10,12-13H,6-8,11,14H2,1-5H3,(H,20,22);1H
InChIKeyAVLQIYBXIGMBSQ-UHFFFAOYSA-N
XLogP3.70
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274204
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307708
1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111150259
1-[(2,4-dimethoxyphenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine
CID 111297193
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161071
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide
CID 111053216
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849690
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-propylguanidine;hydroiodide
CID 111053202
1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111131165
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110973491
1-butyl-3-ethyl-1-methyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111160063
1-(cyclopropylmethyl)-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111869468

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111158732) is 1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/Cc1ccc(-n2nc(C)cc2C)nc1)NCC.I.
What is the InChIKey of 1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is AVLQIYBXIGMBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.HI/c1-6-8-11-24(5)19(20-7-2)22-14-17-9-10-18(21-13-17)25-16(4)12-15(3)23-25;/h9-10,12-13H,6-8,11,14H2,1-5H3,(H,20,22);1H.
What are the key properties of 1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).