2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide

C24H23ClN6O3 — CID 3820209

IUPAC2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
InChIInChI=1S/C24H23ClN6O3/c1-4-29(5-2)16-6-8-17(9-7-16)30-27-22-12-15(3)21(14-23(22)28-30)26-24(32)19-13-18(31(33)34)10-11-20(19)25/h6-14H,4-5H2,1-3H3,(H,26,32)
InChIKeyZQAXREMOLHUZHQ-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.39
Rot. Bonds7

About 2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide

2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide (PubChem CID 3820209) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
PubChem CID3820209
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Name2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
InChIInChI=1S/C24H23ClN6O3/c1-4-29(5-2)16-6-8-17(9-7-16)30-27-22-12-15(3)21(14-23(22)28-30)26-24(32)19-13-18(31(33)34)10-11-20(19)25/h6-14H,4-5H2,1-3H3,(H,26,32)
InChIKeyZQAXREMOLHUZHQ-UHFFFAOYSA-N
XLogP5.39
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
(E)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 23096627
3-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-ethoxybenzamide
CID 23097612
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]thiophene-2-carboxamide
CID 2211703
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977283
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 23099238
N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 3909196
2-chloro-5-iodo-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1345445
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 5217163

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide (CID 3820209) is 2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1.
What is the InChIKey of 2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide?
The InChIKey is ZQAXREMOLHUZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-4-29(5-2)16-6-8-17(9-7-16)30-27-22-12-15(3)21(14-23(22)28-30)26-24(32)19-13-18(31(33)34)10-11-20(19)25/h6-14H,4-5H2,1-3H3,(H,26,32).
What are the key properties of 2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide?
2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide has a molecular weight of 478.94 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 3820209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).