N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide

C21H22N4O4 — CID 5235571

IUPACN-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide
SMILESCC(C=Cc1ccccc1)=NNC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C21H22N4O4/c1-15-14-18(25(28)29)10-11-19(15)22-20(26)12-13-21(27)24-23-16(2)8-9-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyQTHLLAHIELNVIA-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.83
Rot. Bonds8

About N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide

N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide (PubChem CID 5235571) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide
PubChem CID5235571
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide
SMILESCC(C=Cc1ccccc1)=NNC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C21H22N4O4/c1-15-14-18(25(28)29)10-11-19(15)22-20(26)12-13-21(27)24-23-16(2)8-9-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyQTHLLAHIELNVIA-UHFFFAOYSA-N
XLogP3.83
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide
CID 6321551
N-(2,4-dimethylphenyl)-N'-[1-(4-nitrophenyl)ethylideneamino]butanediamide
CID 3352206
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2940631
2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 171980830
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbut-3-en-2-ylideneamino)acetamide
CID 3768177
3-(3-chlorophenyl)-N-(2-methyl-4-nitrophenyl)propanamide
CID 19237296
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 55470256
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085
4-nitro-N-[(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]benzenesulfonamide
CID 92522954

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide (CID 5235571) is N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide is CC(C=Cc1ccccc1)=NNC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide?
The InChIKey is QTHLLAHIELNVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15-14-18(25(28)29)10-11-19(15)22-20(26)12-13-21(27)24-23-16(2)8-9-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,26)(H,24,27).
What are the key properties of N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide?
N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide has a molecular weight of 394.43 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-N'-(4-phenylbut-3-en-2-ylideneamino)butanediamide is sourced from PubChem (CID 5235571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).