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

C17H30IN5O2 — CID 111248102

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc([N+](=O)[O-])c1.I
InChIInChI=1S/C17H29N5O2.HI/c1-13(2)21(14(3)4)10-9-19-17(18-5)20-12-15-7-6-8-16(11-15)22(23)24;/h6-8,11,13-14H,9-10,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyBOLRKWPKRYYGDT-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.00
Rot. Bonds8

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

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111248102) 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-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111248102
Molecular FormulaC17H30IN5O2
Molecular Weight463.36 g/mol
Exact Mass463.14
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc([N+](=O)[O-])c1.I
InChIInChI=1S/C17H29N5O2.HI/c1-13(2)21(14(3)4)10-9-19-17(18-5)20-12-15-7-6-8-16(11-15)22(23)24;/h6-8,11,13-14H,9-10,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyBOLRKWPKRYYGDT-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-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248564
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111719845
2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981698
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247310
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111247529
N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874990
2-methyl-1-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403100
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111248102) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc([N+](=O)[O-])c1.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is BOLRKWPKRYYGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2.HI/c1-13(2)21(14(3)4)10-9-19-17(18-5)20-12-15-7-6-8-16(11-15)22(23)24;/h6-8,11,13-14H,9-10,12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-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-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111248102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).