1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C18H27IN6 — CID 111924060

IUPAC1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C18H26N6.HI/c1-3-19-18(20-12-15-8-10-21-23-15)22-16-9-11-24(13-16)17-6-4-14(2)5-7-17;/h4-8,10,16H,3,9,11-13H2,1-2H3,(H,21,23)(H2,19,20,22);1H
InChIKeyVAAKDDALQPMSRC-UHFFFAOYSA-N
MW454.36 g/mol
LogP2.67
Rot. Bonds5

About 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111924060) has the molecular formula C18H27IN6 and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111924060
Molecular FormulaC18H27IN6
Molecular Weight454.36 g/mol
Exact Mass454.13
IUPAC Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C18H26N6.HI/c1-3-19-18(20-12-15-8-10-21-23-15)22-16-9-11-24(13-16)17-6-4-14(2)5-7-17;/h4-8,10,16H,3,9,11-13H2,1-2H3,(H,21,23)(H2,19,20,22);1H
InChIKeyVAAKDDALQPMSRC-UHFFFAOYSA-N
XLogP2.67
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111189957
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-ethyl-3-(1-propylpiperidin-4-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111019636
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111923880
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111924220
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111923601
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111923940
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111923754
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111924060) is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is VAAKDDALQPMSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6.HI/c1-3-19-18(20-12-15-8-10-21-23-15)22-16-9-11-24(13-16)17-6-4-14(2)5-7-17;/h4-8,10,16H,3,9,11-13H2,1-2H3,(H,21,23)(H2,19,20,22);1H.
What are the key properties of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111924060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).