5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine

C20H23N5O3 — CID 3797584

IUPAC5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
SMILESCC1CCN(c2cc(NCCc3ccccc3)c3nonc3c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N5O3/c1-14-8-11-24(12-9-14)17-13-16(21-10-7-15-5-3-2-4-6-15)18-19(23-28-22-18)20(17)25(26)27/h2-6,13-14,21H,7-12H2,1H3
InChIKeyWDBLMTUDHMYACI-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.02
Rot. Bonds6

About 5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine

5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine (PubChem CID 3797584) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
PubChem CID3797584
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
SMILESCC1CCN(c2cc(NCCc3ccccc3)c3nonc3c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N5O3/c1-14-8-11-24(12-9-14)17-13-16(21-10-7-15-5-3-2-4-6-15)18-19(23-28-22-18)20(17)25(26)27/h2-6,13-14,21H,7-12H2,1H3
InChIKeyWDBLMTUDHMYACI-UHFFFAOYSA-N
XLogP4.02
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.02
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

3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 3720812
2-[[7-[3-(4-methylpiperidin-1-yl)propylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 5211042
N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3696532
2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3555705
N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3348443
2-[[5-(azepan-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]benzonitrile
CID 3528975
3-[(4-nitro-7-pyrrolidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
CID 3567966
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3612883
N-(4-methoxy-2-nitrophenyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3782877
6-methyl-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 112910888
3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 92697800
N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3762525

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine (CID 3797584) is 5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine is CC1CCN(c2cc(NCCc3ccccc3)c3nonc3c2[N+](=O)[O-])CC1.
What is the InChIKey of 5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is WDBLMTUDHMYACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14-8-11-24(12-9-14)17-13-16(21-10-7-15-5-3-2-4-6-15)18-19(23-28-22-18)20(17)25(26)27/h2-6,13-14,21H,7-12H2,1H3.
What are the key properties of 5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 381.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3797584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).