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

C15H22IN5 — CID 111900676

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccn[nH]1.I
InChIInChI=1S/C15H21N5.HI/c1-3-16-15(18-11-14-7-8-19-20-14)17-10-13-6-4-5-12(2)9-13;/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyRESNDEVCNVVJHB-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.59
Rot. Bonds5

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

1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111900676) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111900676
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccn[nH]1.I
InChIInChI=1S/C15H21N5.HI/c1-3-16-15(18-11-14-7-8-19-20-14)17-10-13-6-4-5-12(2)9-13;/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyRESNDEVCNVVJHB-UHFFFAOYSA-N
XLogP2.59
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267668
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111231992
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899778
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900054
N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111395924
1-ethyl-3-(2-phenylethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111135778
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900055
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111895195
3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111900292
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900708

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111900676) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCc1ccn[nH]1.I.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is RESNDEVCNVVJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.HI/c1-3-16-15(18-11-14-7-8-19-20-14)17-10-13-6-4-5-12(2)9-13;/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111900676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).