1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

C16H28IN5O2 — CID 111002326

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNc1ccc([N+](=O)[O-])cc1)NC(C)C(C)C.I
InChIInChI=1S/C16H27N5O2.HI/c1-5-17-16(20-13(4)12(2)3)19-11-10-18-14-6-8-15(9-7-14)21(22)23;/h6-9,12-13,18H,5,10-11H2,1-4H3,(H2,17,19,20);1H
InChIKeyDXVDEDPZWYAVDB-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.22
Rot. Bonds8

About 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111002326) has the molecular formula C16H28IN5O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111002326
Molecular FormulaC16H28IN5O2
Molecular Weight449.34 g/mol
Exact Mass449.13
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNc1ccc([N+](=O)[O-])cc1)NC(C)C(C)C.I
InChIInChI=1S/C16H27N5O2.HI/c1-5-17-16(20-13(4)12(2)3)19-11-10-18-14-6-8-15(9-7-14)21(22)23;/h6-9,12-13,18H,5,10-11H2,1-4H3,(H2,17,19,20);1H
InChIKeyDXVDEDPZWYAVDB-UHFFFAOYSA-N
XLogP3.22
TPSA91.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

1-ethyl-3-(3-methylbutan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111001011
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 110987035
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111716019
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111279145
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111002228
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111522149
2-(3-anilinopropyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111127393
4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959032
1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111033976
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (CID 111002326) is 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\CCNc1ccc([N+](=O)[O-])cc1)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is DXVDEDPZWYAVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2.HI/c1-5-17-16(20-13(4)12(2)3)19-11-10-18-14-6-8-15(9-7-14)21(22)23;/h6-9,12-13,18H,5,10-11H2,1-4H3,(H2,17,19,20);1H.
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111002326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).