1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

C16H18N4O2S — CID 119112036

IUPAC1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCCn1c(C(C)NCc2csc([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C16H18N4O2S/c1-3-19-14-7-5-4-6-13(14)18-16(19)11(2)17-9-12-8-15(20(21)22)23-10-12/h4-8,10-11,17H,3,9H2,1-2H3
InChIKeyWVDWAYGXZZKLJE-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.88
Rot. Bonds6

About 1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (PubChem CID 119112036) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
PubChem CID119112036
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCCn1c(C(C)NCc2csc([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C16H18N4O2S/c1-3-19-14-7-5-4-6-13(14)18-16(19)11(2)17-9-12-8-15(20(21)22)23-10-12/h4-8,10-11,17H,3,9H2,1-2H3
InChIKeyWVDWAYGXZZKLJE-UHFFFAOYSA-N
XLogP3.88
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570
2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole
CID 51087772
3-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]benzamide
CID 119112037
N-[(5-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate
CID 119112027
1-ethyl-2-propan-2-ylbenzimidazole
CID 962427
N-[(1R)-1-(1-ethylbenzimidazol-2-yl)ethyl]-2-thiophen-2-ylacetamide
CID 95234003
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pentanamide
CID 60597479
N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 7025686
2-ethyl-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]butanamide
CID 16968998
4-amino-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pentanamide
CID 120565069
N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide
CID 751204

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The IUPAC name of 1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (CID 119112036) is 1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is CCn1c(C(C)NCc2csc([N+](=O)[O-])c2)nc2ccccc21.
What is the InChIKey of 1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The InChIKey is WVDWAYGXZZKLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-3-19-14-7-5-4-6-13(14)18-16(19)11(2)17-9-12-8-15(20(21)22)23-10-12/h4-8,10-11,17H,3,9H2,1-2H3.
What are the key properties of 1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine has a molecular weight of 330.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 119112036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).