1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C14H21IN4O2 — CID 110991418

IUPAC1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NC1CCCC1.I
InChIInChI=1S/C14H20N4O2.HI/c1-15-14(17-12-4-2-3-5-12)16-10-11-6-8-13(9-7-11)18(19)20;/h6-9,12H,2-5,10H2,1H3,(H2,15,16,17);1H
InChIKeyQSPSLDFIKCCBCG-UHFFFAOYSA-N
MW404.25 g/mol
LogP2.82
Rot. Bonds4

About 1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 110991418) has the molecular formula C14H21IN4O2 and a molecular weight of 404.25 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID110991418
Molecular FormulaC14H21IN4O2
Molecular Weight404.25 g/mol
Exact Mass404.07
IUPAC Name1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NC1CCCC1.I
InChIInChI=1S/C14H20N4O2.HI/c1-15-14(17-12-4-2-3-5-12)16-10-11-6-8-13(9-7-11)18(19)20;/h6-9,12H,2-5,10H2,1H3,(H2,15,16,17);1H
InChIKeyQSPSLDFIKCCBCG-UHFFFAOYSA-N
XLogP2.82
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111961932
1-cyclopentyl-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110991210
1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136920582
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110957102
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111925074
1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111790975
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111922441
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111262650
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
1-cyclopentyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine;hydroiodide
CID 110990666

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 110991418) is 1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc([N+](=O)[O-])cc1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is QSPSLDFIKCCBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2.HI/c1-15-14(17-12-4-2-3-5-12)16-10-11-6-8-13(9-7-11)18(19)20;/h6-9,12H,2-5,10H2,1H3,(H2,15,16,17);1H.
What are the key properties of 1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 404.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110991418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).