N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide

C18H23N5O4 — CID 60513536

IUPACN-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESCCN(CC)C(=O)CCCNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N5O4/c1-3-21(4-2)17(24)6-5-9-20-18(25)14-7-8-15(16(12-14)23(26)27)22-11-10-19-13-22/h7-8,10-13H,3-6,9H2,1-2H3,(H,20,25)
InChIKeyABYMQVLOVGZFTM-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.16
Rot. Bonds9

About N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 60513536) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID60513536
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC NameN-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESCCN(CC)C(=O)CCCNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N5O4/c1-3-21(4-2)17(24)6-5-9-20-18(25)14-7-8-15(16(12-14)23(26)27)22-11-10-19-13-22/h7-8,10-13H,3-6,9H2,1-2H3,(H,20,25)
InChIKeyABYMQVLOVGZFTM-UHFFFAOYSA-N
XLogP2.16
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39280929
N-[4-(diethylamino)-4-oxobutyl]-2-imidazol-1-ylpyridine-4-carboxamide
CID 51090160
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
CID 60513270
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 52699656
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 119584610
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 60513536) is N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide is CCN(CC)C(=O)CCCNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is ABYMQVLOVGZFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-3-21(4-2)17(24)6-5-9-20-18(25)14-7-8-15(16(12-14)23(26)27)22-11-10-19-13-22/h7-8,10-13H,3-6,9H2,1-2H3,(H,20,25).
What are the key properties of N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 373.41 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 60513536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).