1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide

C14H24IN5O2 — CID 111227314

IUPAC1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCNc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C14H23N5O2.HI/c1-3-9-17-14(15-4-2)18-11-10-16-12-7-5-6-8-13(12)19(20)21;/h5-8,16H,3-4,9-11H2,1-2H3,(H2,15,17,18);1H
InChIKeyGTDKUGQDLBUMRW-UHFFFAOYSA-N
MW421.28 g/mol
LogP2.59
Rot. Bonds8

About 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide

1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide (PubChem CID 111227314) has the molecular formula C14H24IN5O2 and a molecular weight of 421.28 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
PubChem CID111227314
Molecular FormulaC14H24IN5O2
Molecular Weight421.28 g/mol
Exact Mass421.10
IUPAC Name1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCNc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C14H23N5O2.HI/c1-3-9-17-14(15-4-2)18-11-10-16-12-7-5-6-8-13(12)19(20)21;/h5-8,16H,3-4,9-11H2,1-2H3,(H2,15,17,18);1H
InChIKeyGTDKUGQDLBUMRW-UHFFFAOYSA-N
XLogP2.59
TPSA91.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 52.59
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

2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111150068
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852256
1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
CID 136922113
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111712777
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968758
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110937696
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111217125
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111592567
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643010
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111663500
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111201994
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111845776

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide (CID 111227314) is 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide is CCC/N=C(\NCC)NCCNc1ccccc1[N+](=O)[O-].I.
What is the InChIKey of 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide?
The InChIKey is GTDKUGQDLBUMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2.HI/c1-3-9-17-14(15-4-2)18-11-10-16-12-7-5-6-8-13(12)19(20)21;/h5-8,16H,3-4,9-11H2,1-2H3,(H2,15,17,18);1H.
What are the key properties of 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide?
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide has a molecular weight of 421.28 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111227314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).