ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate

C15H18N4O4 — CID 57498401

IUPACethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O4/c1-2-23-15(20)12-4-5-13(14(10-12)19(21)22)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11,17H,2-3,6,8H2,1H3
InChIKeyRJHRWPFBKGBNQG-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.47
Rot. Bonds8

About ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate

ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate (PubChem CID 57498401) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
PubChem CID57498401
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Nameethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O4/c1-2-23-15(20)12-4-5-13(14(10-12)19(21)22)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11,17H,2-3,6,8H2,1H3
InChIKeyRJHRWPFBKGBNQG-UHFFFAOYSA-N
XLogP2.47
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
ethyl 4-(but-3-enylamino)-3-nitrobenzoate
CID 90930827
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide
CID 35513167
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 66100623
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
CID 103591574
1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine
CID 80757386
3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide
CID 82992923
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate (CID 57498401) is ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate is CCOC(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate?
The InChIKey is RJHRWPFBKGBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-2-23-15(20)12-4-5-13(14(10-12)19(21)22)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11,17H,2-3,6,8H2,1H3.
What are the key properties of ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate?
ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate has a molecular weight of 318.33 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate is sourced from PubChem (CID 57498401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).