N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine

C20H24N4O5 — CID 59827347

IUPACN-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCOC(OCC)c1ccc(CN(CC)c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C20H24N4O5/c1-4-23(16-11-12-17(24(25)26)19-18(16)21-29-22-19)13-14-7-9-15(10-8-14)20(27-5-2)28-6-3/h7-12,20H,4-6,13H2,1-3H3
InChIKeyLPPDEQALHQVAAV-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.23
Rot. Bonds10

About N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 59827347) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID59827347
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCCOC(OCC)c1ccc(CN(CC)c2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C20H24N4O5/c1-4-23(16-11-12-17(24(25)26)19-18(16)21-29-22-19)13-14-7-9-15(10-8-14)20(27-5-2)28-6-3/h7-12,20H,4-6,13H2,1-3H3
InChIKeyLPPDEQALHQVAAV-UHFFFAOYSA-N
XLogP4.23
TPSA103.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 174055453
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3714760
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
CID 87882695
CID 87882695
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 59827347) is N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine is CCOC(OCC)c1ccc(CN(CC)c2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is LPPDEQALHQVAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-4-23(16-11-12-17(24(25)26)19-18(16)21-29-22-19)13-14-7-9-15(10-8-14)20(27-5-2)28-6-3/h7-12,20H,4-6,13H2,1-3H3.
What are the key properties of N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 400.44 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 59827347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).