1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine

C16H21N5O3 — CID 110937696

IUPAC1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccco1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O3/c1-2-17-16(20-12-13-6-5-11-24-13)19-10-9-18-14-7-3-4-8-15(14)21(22)23/h3-8,11,18H,2,9-10,12H2,1H3,(H2,17,19,20)
InChIKeyLOXCUVJBPSENMB-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.36
Rot. Bonds8

About 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine

1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 110937696) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID110937696
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccco1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O3/c1-2-17-16(20-12-13-6-5-11-24-13)19-10-9-18-14-7-3-4-8-15(14)21(22)23/h3-8,11,18H,2,9-10,12H2,1H3,(H2,17,19,20)
InChIKeyLOXCUVJBPSENMB-UHFFFAOYSA-N
XLogP2.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
CID 111227314
2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111150068
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968758
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
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852256
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
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111663500
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111712777
1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110965775
1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
CID 136922113

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine (CID 110937696) is 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine is CCN/C(=N\Cc1ccco1)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is LOXCUVJBPSENMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-2-17-16(20-12-13-6-5-11-24-13)19-10-9-18-14-7-3-4-8-15(14)21(22)23/h3-8,11,18H,2,9-10,12H2,1H3,(H2,17,19,20).
What are the key properties of 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 331.38 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 110937696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).