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

C24H25N5O7 — CID 3813656

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOc1ccc(CN(Cc2ccco2)c2cc(N3CCOCC3)c([N+](=O)[O-])c3nonc23)cc1OC
InChIInChI=1S/C24H25N5O7/c1-32-20-6-5-16(12-21(20)33-2)14-28(15-17-4-3-9-35-17)18-13-19(27-7-10-34-11-8-27)24(29(30)31)23-22(18)25-36-26-23/h3-6,9,12-13H,7-8,10-11,14-15H2,1-2H3
InChIKeyRDWWUDYUNUVRRV-UHFFFAOYSA-N
MW495.49 g/mol
LogP3.78
Rot. Bonds9

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

N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 3813656) has the molecular formula C24H25N5O7 and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID3813656
Molecular FormulaC24H25N5O7
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCOc1ccc(CN(Cc2ccco2)c2cc(N3CCOCC3)c([N+](=O)[O-])c3nonc23)cc1OC
InChIInChI=1S/C24H25N5O7/c1-32-20-6-5-16(12-21(20)33-2)14-28(15-17-4-3-9-35-17)18-13-19(27-7-10-34-11-8-27)24(29(30)31)23-22(18)25-36-26-23/h3-6,9,12-13H,7-8,10-11,14-15H2,1-2H3
InChIKeyRDWWUDYUNUVRRV-UHFFFAOYSA-N
XLogP3.78
TPSA129.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine
CID 3379324
N-benzyl-5-morpholin-4-yl-4-nitro-N-(2-phenylethyl)-2,1,3-benzoxadiazol-7-amine
CID 3348443
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)-3-nitrobenzamide
CID 42707930
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599
1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46006821
N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
CID 5131607
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(furan-2-yl)propanamide
CID 78808448
2-[(3,4-dimethoxyphenyl)methyl]furan
CID 71735507
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide
CID 4044029
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 8593390

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 3813656) is N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine is COc1ccc(CN(Cc2ccco2)c2cc(N3CCOCC3)c([N+](=O)[O-])c3nonc23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is RDWWUDYUNUVRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O7/c1-32-20-6-5-16(12-21(20)33-2)14-28(15-17-4-3-9-35-17)18-13-19(27-7-10-34-11-8-27)24(29(30)31)23-22(18)25-36-26-23/h3-6,9,12-13H,7-8,10-11,14-15H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 495.49 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-5-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3813656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).