N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide

C27H28N6O4 — CID 3983790

IUPACN-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C27H28N6O4/c1-3-37-21-10-8-20(9-11-21)32-29-23-15-18(2)22(17-24(23)30-32)28-27(34)19-7-12-25(26(16-19)33(35)36)31-13-5-4-6-14-31/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,28,34)
InChIKeyVVJGEBHEAYAXLF-UHFFFAOYSA-N
MW500.56 g/mol
LogP5.28
Rot. Bonds7

About N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide

N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 3983790) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID3983790
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC NameN-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C27H28N6O4/c1-3-37-21-10-8-20(9-11-21)32-29-23-15-18(2)22(17-24(23)30-32)28-27(34)19-7-12-25(26(16-19)33(35)36)31-13-5-4-6-14-31/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,28,34)
InChIKeyVVJGEBHEAYAXLF-UHFFFAOYSA-N
XLogP5.28
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 2233984
4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 3493108
3-chloro-N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 23988877
N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315276
3,5-diethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1365245
4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 7922163
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-(2-methylpropoxy)benzamide
CID 23793528
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]propanamide
CID 806738
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide (CID 3983790) is N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide is CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is VVJGEBHEAYAXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-3-37-21-10-8-20(9-11-21)32-29-23-15-18(2)22(17-24(23)30-32)28-27(34)19-7-12-25(26(16-19)33(35)36)31-13-5-4-6-14-31/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,28,34).
What are the key properties of N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 500.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 3983790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).