4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide

C26H26N6O4 — CID 17220112

IUPAC4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
SMILESCC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C26H26N6O4/c1-17(2)18-3-7-21(8-4-18)31-28-22-9-6-20(16-23(22)29-31)27-26(33)19-5-10-24(25(15-19)32(34)35)30-11-13-36-14-12-30/h3-10,15-17H,11-14H2,1-2H3,(H,27,33)
InChIKeySGOKSUXZCZIPKJ-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.54
Rot. Bonds6

About 4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide

4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide (PubChem CID 17220112) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
PubChem CID17220112
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
SMILESCC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C26H26N6O4/c1-17(2)18-3-7-21(8-4-18)31-28-22-9-6-20(16-23(22)29-31)27-26(33)19-5-10-24(25(15-19)32(34)35)30-11-13-36-14-12-30/h3-10,15-17H,11-14H2,1-2H3,(H,27,33)
InChIKeySGOKSUXZCZIPKJ-UHFFFAOYSA-N
XLogP4.54
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.54
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

N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17111010
N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide
CID 17127057
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117274
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54858283
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117211
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1363588
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide
CID 17314823
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
The IUPAC name of 4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide (CID 17220112) is 4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide.
What is the SMILES notation for 4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
The canonical SMILES for 4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide is CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1.
What is the InChIKey of 4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
The InChIKey is SGOKSUXZCZIPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-17(2)18-3-7-21(8-4-18)31-28-22-9-6-20(16-23(22)29-31)27-26(33)19-5-10-24(25(15-19)32(34)35)30-11-13-36-14-12-30/h3-10,15-17H,11-14H2,1-2H3,(H,27,33).
What are the key properties of 4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide has a molecular weight of 486.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide is sourced from PubChem (CID 17220112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).