1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C17H30IN5O2 — CID 111248564

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C17H29N5O2.HI/c1-13(2)21(14(3)4)11-10-19-17(18-5)20-12-15-6-8-16(9-7-15)22(23)24;/h6-9,13-14H,10-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYVLKKWWUCQIRHC-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.00
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111248564) has the molecular formula C17H30IN5O2 and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111248564
Molecular FormulaC17H30IN5O2
Molecular Weight463.36 g/mol
Exact Mass463.14
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C17H29N5O2.HI/c1-13(2)21(14(3)4)11-10-19-17(18-5)20-12-15-6-8-16(9-7-15)22(23)24;/h6-9,13-14H,10-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYVLKKWWUCQIRHC-UHFFFAOYSA-N
XLogP3.00
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.00
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-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247026
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
4-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111248658
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
2-methyl-1-[(4-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939736
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111248787
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111131377
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691981

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111248564) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is YVLKKWWUCQIRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2.HI/c1-13(2)21(14(3)4)11-10-19-17(18-5)20-12-15-6-8-16(9-7-15)22(23)24;/h6-9,13-14H,10-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111248564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).