1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H35IN6S — CID 109401030

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C21H34N6S.HI/c1-5-17-16(18(6-2)26(4)25-17)14-23-21(22-3)24-15-19(20-10-9-13-28-20)27-11-7-8-12-27;/h9-10,13,19H,5-8,11-12,14-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyNHKSJRIHFKBCFP-UHFFFAOYSA-N
MW530.52 g/mol
LogP3.73
Rot. Bonds8

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 109401030) has the molecular formula C21H35IN6S and a molecular weight of 530.52 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID109401030
Molecular FormulaC21H35IN6S
Molecular Weight530.52 g/mol
Exact Mass530.17
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C21H34N6S.HI/c1-5-17-16(18(6-2)26(4)25-17)14-23-21(22-3)24-15-19(20-10-9-13-28-20)27-11-7-8-12-27;/h9-10,13,19H,5-8,11-12,14-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyNHKSJRIHFKBCFP-UHFFFAOYSA-N
XLogP3.73
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 109402545
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012254
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109403771
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109401032
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111787821
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111012757
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111771615
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012451
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111783891
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109401020

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 109401030) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N/C)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is NHKSJRIHFKBCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6S.HI/c1-5-17-16(18(6-2)26(4)25-17)14-23-21(22-3)24-15-19(20-10-9-13-28-20)27-11-7-8-12-27;/h9-10,13,19H,5-8,11-12,14-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 530.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109401030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).