methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate

C17H20N4O5 — CID 78802345

IUPACmethyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5/c1-26-16(22)5-3-2-4-8-19-17(23)13-6-7-14(15(11-13)21(24)25)20-10-9-18-12-20/h6-7,9-12H,2-5,8H2,1H3,(H,19,23)
InChIKeyVPNZJPIXDKNRHH-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.24
Rot. Bonds9

About methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate

methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate (PubChem CID 78802345) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
PubChem CID78802345
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Namemethyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5/c1-26-16(22)5-3-2-4-8-19-17(23)13-6-7-14(15(11-13)21(24)25)20-10-9-18-12-20/h6-7,9-12H,2-5,8H2,1H3,(H,19,23)
InChIKeyVPNZJPIXDKNRHH-UHFFFAOYSA-N
XLogP2.24
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.24
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-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 48501783
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
CID 55801435
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 51337340
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119348205
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate?
The IUPAC name of methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate (CID 78802345) is methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate?
The InChIKey is VPNZJPIXDKNRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-26-16(22)5-3-2-4-8-19-17(23)13-6-7-14(15(11-13)21(24)25)20-10-9-18-12-20/h6-7,9-12H,2-5,8H2,1H3,(H,19,23).
What are the key properties of methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate?
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate has a molecular weight of 360.37 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate is sourced from PubChem (CID 78802345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).