N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline

C27H27N5O3 — CID 134589052

IUPACN-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline
SMILESO=[N+]([O-])c1cc(N2CCN(Cc3ccon3)CC2)ccc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N5O3/c33-32(34)26-19-24(31-16-14-30(15-17-31)20-23-13-18-35-29-23)11-12-25(26)28-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-13,18-19,27-28H,14-17,20H2
InChIKeyJGELVVCQBWSPLA-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.11
Rot. Bonds8

About N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline

N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline (PubChem CID 134589052) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline
PubChem CID134589052
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline
SMILESO=[N+]([O-])c1cc(N2CCN(Cc3ccon3)CC2)ccc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N5O3/c33-32(34)26-19-24(31-16-14-30(15-17-31)20-23-13-18-35-29-23)11-12-25(26)28-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-13,18-19,27-28H,14-17,20H2
InChIKeyJGELVVCQBWSPLA-UHFFFAOYSA-N
XLogP5.11
TPSA87.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
CID 11002720
N-benzhydryl-4-[4-(furan-3-ylmethyl)piperazin-1-yl]pyridin-2-amine
CID 134588905
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
N-benzhydryl-3-[4-(furan-3-ylmethyl)piperazin-1-yl]aniline
CID 134588844
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 134588910
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
CID 38794679
1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline?
The IUPAC name of N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline (CID 134589052) is N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline.
What is the SMILES notation for N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline?
The canonical SMILES for N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline is O=[N+]([O-])c1cc(N2CCN(Cc3ccon3)CC2)ccc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline?
The InChIKey is JGELVVCQBWSPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-32(34)26-19-24(31-16-14-30(15-17-31)20-23-13-18-35-29-23)11-12-25(26)28-27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-13,18-19,27-28H,14-17,20H2.
What are the key properties of N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline?
N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline has a molecular weight of 469.55 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-nitro-4-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 134589052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).