N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

C22H26N4O4 — CID 4544258

IUPACN-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H26N4O4/c1-14(2)20(24-21(27)16-7-10-18-19(11-16)30-13-29-18)22(28)25-23-12-15-5-8-17(9-6-15)26(3)4/h5-12,14,20H,13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyOWSHNJYAZSSTDJ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.39
Rot. Bonds7

About N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4544258) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID4544258
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H26N4O4/c1-14(2)20(24-21(27)16-7-10-18-19(11-16)30-13-29-18)22(28)25-23-12-15-5-8-17(9-6-15)26(3)4/h5-12,14,20H,13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyOWSHNJYAZSSTDJ-UHFFFAOYSA-N
XLogP2.39
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3568402
N-[1-[(2Z)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6271321
N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7935791
N-[1-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614352
N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3625204
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4002361
N-[1-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3620036
N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3946047
N-[1-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3561001
N-[1-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135684292
N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4020104
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614955

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 4544258) is N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccc(N(C)C)cc1.
What is the InChIKey of N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OWSHNJYAZSSTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-14(2)20(24-21(27)16-7-10-18-19(11-16)30-13-29-18)22(28)25-23-12-15-5-8-17(9-6-15)26(3)4/h5-12,14,20H,13H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4544258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).