4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide

C15H19N5O4 — CID 133463472

IUPAC4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1nc(CN(C)c2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])no1
InChIInChI=1S/C15H19N5O4/c1-9(2)16-15(21)11-5-6-12(13(7-11)20(22)23)19(4)8-14-17-10(3)24-18-14/h5-7,9H,8H2,1-4H3,(H,16,21)
InChIKeyGDXIDQYTZKAXDS-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.06
Rot. Bonds6

About 4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide

4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133463472) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133463472
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1nc(CN(C)c2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])no1
InChIInChI=1S/C15H19N5O4/c1-9(2)16-15(21)11-5-6-12(13(7-11)20(22)23)19(4)8-14-17-10(3)24-18-14/h5-7,9H,8H2,1-4H3,(H,16,21)
InChIKeyGDXIDQYTZKAXDS-UHFFFAOYSA-N
XLogP2.06
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.06
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

[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133463468
4-iodo-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitroaniline
CID 133463433
4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46682288
3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide
CID 86796190
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate
CID 86921612
4-hydrazinyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-nitrobenzamide
CID 106409218
4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 108737167
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 47026025
4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46560138
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide (CID 133463472) is 4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide is Cc1nc(CN(C)c2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])no1.
What is the InChIKey of 4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is GDXIDQYTZKAXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-9(2)16-15(21)11-5-6-12(13(7-11)20(22)23)19(4)8-14-17-10(3)24-18-14/h5-7,9H,8H2,1-4H3,(H,16,21).
What are the key properties of 4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide?
4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 333.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133463472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).