1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine

C18H21ClN4O2 — CID 111196154

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O2/c1-2-20-18(21-12-11-14-7-9-16(19)10-8-14)22-13-15-5-3-4-6-17(15)23(24)25/h3-10H,2,11-13H2,1H3,(H2,20,21,22)
InChIKeyJKWCYJKNLGHECJ-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.55
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111196154) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111196154
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O2/c1-2-20-18(21-12-11-14-7-9-16(19)10-8-14)22-13-15-5-3-4-6-17(15)23(24)25/h3-10H,2,11-13H2,1H3,(H2,20,21,22)
InChIKeyJKWCYJKNLGHECJ-UHFFFAOYSA-N
XLogP3.55
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.55
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111228832
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111197280
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111395316
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246976
1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111944365
N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111941665
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417801
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111932601
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415665
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111691534
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415664

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine (CID 111196154) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is JKWCYJKNLGHECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-2-20-18(21-12-11-14-7-9-16(19)10-8-14)22-13-15-5-3-4-6-17(15)23(24)25/h3-10H,2,11-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 360.85 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111196154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).