N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

C26H26N4O7 — CID 126163836

IUPACN-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C26H26N4O7/c1-15(2)10-21(28-25(31)17-4-8-23-24(12-17)36-14-35-23)26(32)29-27-13-19-6-9-22(37-19)20-7-5-18(30(33)34)11-16(20)3/h4-9,11-13,15,21H,10,14H2,1-3H3,(H,28,31)(H,29,32)/b27-13-/t21-/m1/s1
InChIKeyPRHODDNUWZSFNO-OJAWRPIQSA-N
MW506.52 g/mol
LogP4.19
Rot. Bonds9

About N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 126163836) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID126163836
Molecular FormulaC26H26N4O7
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC NameN-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C26H26N4O7/c1-15(2)10-21(28-25(31)17-4-8-23-24(12-17)36-14-35-23)26(32)29-27-13-19-6-9-22(37-19)20-7-5-18(30(33)34)11-16(20)3/h4-9,11-13,15,21H,10,14H2,1-3H3,(H,28,31)(H,29,32)/b27-13-/t21-/m1/s1
InChIKeyPRHODDNUWZSFNO-OJAWRPIQSA-N
XLogP4.19
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(2S)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 126163828
N-[(2R)-3-methyl-1-[(2E)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6871847
N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide
CID 126175414
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593
(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126162811
2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 126174761
2-fluoro-N-[(2R)-3-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 126172434
2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1275206
(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126018996
N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3940374
N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2355965
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126090958

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 126163836) is N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc3c(c2)OCO3)o1.
What is the InChIKey of N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PRHODDNUWZSFNO-OJAWRPIQSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-15(2)10-21(28-25(31)17-4-8-23-24(12-17)36-14-35-23)26(32)29-27-13-19-6-9-22(37-19)20-7-5-18(30(33)34)11-16(20)3/h4-9,11-13,15,21H,10,14H2,1-3H3,(H,28,31)(H,29,32)/b27-13-/t21-/m1/s1.
What are the key properties of N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126163836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).