N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine

C22H25N5O6 — CID 3379324

IUPACN-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine
SMILESC=CCN(Cc1cc(OC)ccc1OC)c1cc(N2CCOCC2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C22H25N5O6/c1-4-7-26(14-15-12-16(30-2)5-6-19(15)31-3)17-13-18(25-8-10-32-11-9-25)22(27(28)29)21-20(17)23-33-24-21/h4-6,12-13H,1,7-11,14H2,2-3H3
InChIKeyIGQOVYPAJVMSFV-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.18
Rot. Bonds9

About N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine

N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine (PubChem CID 3379324) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine
PubChem CID3379324
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine
SMILESC=CCN(Cc1cc(OC)ccc1OC)c1cc(N2CCOCC2)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C22H25N5O6/c1-4-7-26(14-15-12-16(30-2)5-6-19(15)31-3)17-13-18(25-8-10-32-11-9-25)22(27(28)29)21-20(17)23-33-24-21/h4-6,12-13H,1,7-11,14H2,2-3H3
InChIKeyIGQOVYPAJVMSFV-UHFFFAOYSA-N
XLogP3.18
TPSA116.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine (CID 3379324) is N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine is C=CCN(Cc1cc(OC)ccc1OC)c1cc(N2CCOCC2)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine?
The InChIKey is IGQOVYPAJVMSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-4-7-26(14-15-12-16(30-2)5-6-19(15)31-3)17-13-18(25-8-10-32-11-9-25)22(27(28)29)21-20(17)23-33-24-21/h4-6,12-13H,1,7-11,14H2,2-3H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine?
N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine has a molecular weight of 455.47 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3379324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).