2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide

C20H24N4O5 — CID 40676199

IUPAC2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)c(C)o1
InChIInChI=1S/C20H24N4O5/c1-12-6-8-23(9-7-12)18-5-4-15(24(27)28)11-17(18)20(26)22-21-19(25)16-10-13(2)29-14(16)3/h4-5,10-12H,6-9H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyOXRBDDSHOPKXDX-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.12
Rot. Bonds4

About 2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide

2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide (PubChem CID 40676199) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide.

Molecular Properties

Compound Name2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
PubChem CID40676199
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)c(C)o1
InChIInChI=1S/C20H24N4O5/c1-12-6-8-23(9-7-12)18-5-4-15(24(27)28)11-17(18)20(26)22-21-19(25)16-10-13(2)29-14(16)3/h4-5,10-12H,6-9H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyOXRBDDSHOPKXDX-UHFFFAOYSA-N
XLogP3.12
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate
CID 55612380
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide
CID 27691538
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359
N'-(2-methoxy-5-nitrobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 9277093
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
N'-(cyclohexanecarbonyl)-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9272405
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide?
The IUPAC name of 2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide (CID 40676199) is 2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide.
What is the SMILES notation for 2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide?
The canonical SMILES for 2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)c(C)o1.
What is the InChIKey of 2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide?
The InChIKey is OXRBDDSHOPKXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-12-6-8-23(9-7-12)18-5-4-15(24(27)28)11-17(18)20(26)22-21-19(25)16-10-13(2)29-14(16)3/h4-5,10-12H,6-9H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of 2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide?
2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide has a molecular weight of 400.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide is sourced from PubChem (CID 40676199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).