N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide

C17H21N5O4 — CID 39280929

IUPACN-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
SMILESCCN(CC)C(=O)CN(C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O4/c1-4-20(5-2)16(23)11-19(3)17(24)13-6-7-14(15(10-13)22(25)26)21-9-8-18-12-21/h6-10,12H,4-5,11H2,1-3H3
InChIKeyXZAYJDNXDIYTJD-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.72
Rot. Bonds7

About N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide

N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide (PubChem CID 39280929) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
PubChem CID39280929
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC NameN-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
SMILESCCN(CC)C(=O)CN(C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O4/c1-4-20(5-2)16(23)11-19(3)17(24)13-6-7-14(15(10-13)22(25)26)21-9-8-18-12-21/h6-10,12H,4-5,11H2,1-3H3
InChIKeyXZAYJDNXDIYTJD-UHFFFAOYSA-N
XLogP1.72
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.72
H-Bond Donors ≤ 50
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-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 119584610
N-[(2-bromophenyl)methyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39716474
2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119348205
4-(cyclopropylamino)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9225803
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 78765885
N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60584327

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide (CID 39280929) is N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide is CCN(CC)C(=O)CN(C)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
The InChIKey is XZAYJDNXDIYTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-4-20(5-2)16(23)11-19(3)17(24)13-6-7-14(15(10-13)22(25)26)21-9-8-18-12-21/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide?
N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide has a molecular weight of 359.39 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 39280929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).