1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C17H28IN5O2 — CID 111415664

IUPAC1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCN1CCCCC1.I
InChIInChI=1S/C17H27N5O2.HI/c1-2-18-17(19-10-13-21-11-6-3-7-12-21)20-14-15-8-4-5-9-16(15)22(23)24;/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H2,18,19,20);1H
InChIKeyZUFLMQAMONYVOF-UHFFFAOYSA-N
MW461.35 g/mol
LogP2.75
Rot. Bonds7

About 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415664) has the molecular formula C17H28IN5O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111415664
Molecular FormulaC17H28IN5O2
Molecular Weight461.35 g/mol
Exact Mass461.13
IUPAC Name1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCN1CCCCC1.I
InChIInChI=1S/C17H27N5O2.HI/c1-2-18-17(19-10-13-21-11-6-3-7-12-21)20-14-15-8-4-5-9-16(15)22(23)24;/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H2,18,19,20);1H
InChIKeyZUFLMQAMONYVOF-UHFFFAOYSA-N
XLogP2.75
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415665
1-ethyl-2-[(2-nitrophenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347937
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416408
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111386992
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849716
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246976
N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111941665
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111228832
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415664) is 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCN1CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is ZUFLMQAMONYVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.HI/c1-2-18-17(19-10-13-21-11-6-3-7-12-21)20-14-15-8-4-5-9-16(15)22(23)24;/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).