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

C25H25N5O4 — CID 3348443

IUPACN-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1c(N2CCOCC2)cc(N(CCc2ccccc2)Cc2ccccc2)c2nonc12
InChIInChI=1S/C25H25N5O4/c31-30(32)25-22(28-13-15-33-16-14-28)17-21(23-24(25)27-34-26-23)29(18-20-9-5-2-6-10-20)12-11-19-7-3-1-4-8-19/h1-10,17H,11-16,18H2
InChIKeyJYOMIJMPTWZSRC-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.22
Rot. Bonds8

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

N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine (PubChem CID 3348443) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
PubChem CID3348443
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC NameN-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1c(N2CCOCC2)cc(N(CCc2ccccc2)Cc2ccccc2)c2nonc12
InChIInChI=1S/C25H25N5O4/c31-30(32)25-22(28-13-15-33-16-14-28)17-21(23-24(25)27-34-26-23)29(18-20-9-5-2-6-10-20)12-11-19-7-3-1-4-8-19/h1-10,17H,11-16,18H2
InChIKeyJYOMIJMPTWZSRC-UHFFFAOYSA-N
XLogP4.22
TPSA97.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
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,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3696532
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3813656
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599
N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine
CID 3379324
2-[[7-(dibenzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3765436
5-(4-methylpiperidin-1-yl)-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3797584
3-[benzyl-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 3725451
5-N,7-N-dibenzyl-7-N-methyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3757555
N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3724954
5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500
N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2937325

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine (CID 3348443) is N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine is O=[N+]([O-])c1c(N2CCOCC2)cc(N(CCc2ccccc2)Cc2ccccc2)c2nonc12.
What is the InChIKey of N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is JYOMIJMPTWZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c31-30(32)25-22(28-13-15-33-16-14-28)17-21(23-24(25)27-34-26-23)29(18-20-9-5-2-6-10-20)12-11-19-7-3-1-4-8-19/h1-10,17H,11-16,18H2.
What are the key properties of N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine?
N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 459.51 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3348443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).