4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole

C33H29FN6O6 — CID 157059328

IUPAC4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1F.O=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1NCCN1CCCCC1
InChIInChI=1S/C20H22N4O3.C13H7FN2O3/c25-24(26)18-14-15(20-22-17-6-2-3-7-19(17)27-20)8-9-16(18)21-10-13-23-11-4-1-5-12-23;14-9-6-5-8(7-11(9)16(17)18)13-15-10-3-1-2-4-12(10)19-13/h2-3,6-9,14,21H,1,4-5,10-13H2;1-7H
InChIKeyABDFSVNSLFFPEU-UHFFFAOYSA-N
MW624.63 g/mol
LogP7.84
Rot. Bonds8

About 4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole

4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole (PubChem CID 157059328) has the molecular formula C33H29FN6O6 and a molecular weight of 624.63 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
PubChem CID157059328
Molecular FormulaC33H29FN6O6
Molecular Weight624.63 g/mol
Exact Mass624.21
IUPAC Name4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1F.O=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1NCCN1CCCCC1
InChIInChI=1S/C20H22N4O3.C13H7FN2O3/c25-24(26)18-14-15(20-22-17-6-2-3-7-19(17)27-20)8-9-16(18)21-10-13-23-11-4-1-5-12-23;14-9-6-5-8(7-11(9)16(17)18)13-15-10-3-1-2-4-12(10)19-13/h2-3,6-9,14,21H,1,4-5,10-13H2;1-7H
InChIKeyABDFSVNSLFFPEU-UHFFFAOYSA-N
XLogP7.84
TPSA153.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-2-amine
CID 55023477
2-[3-nitro-4-(oxan-4-ylmethyl)phenyl]-1,3-benzoxazole
CID 159730970
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4680727
2-(3,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 141071106
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
2-(2,6-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 141071111
3-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-4-amine
CID 103964055
4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
CID 3530220
2-(2-chloro-4-fluoro-5-nitrophenyl)-1,3-benzoxazole
CID 67498796
4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
CID 87316206

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole (CID 157059328) is 4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole is O=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1F.O=[N+]([O-])c1cc(-c2nc3ccccc3o2)ccc1NCCN1CCCCC1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole?
The InChIKey is ABDFSVNSLFFPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.C13H7FN2O3/c25-24(26)18-14-15(20-22-17-6-2-3-7-19(17)27-20)8-9-16(18)21-10-13-23-11-4-1-5-12-23;14-9-6-5-8(7-11(9)16(17)18)13-15-10-3-1-2-4-12(10)19-13/h2-3,6-9,14,21H,1,4-5,10-13H2;1-7H.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole?
4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole has a molecular weight of 624.63 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-2-nitro-N-(2-piperidin-1-ylethyl)aniline;2-(4-fluoro-3-nitrophenyl)-1,3-benzoxazole is sourced from PubChem (CID 157059328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).