N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide

C20H19ClN4O5 — CID 6020360

IUPACN'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
SMILESC/C(CC(=O)Nc1ccc2c(c1)OCO2)=N/NC(=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H19ClN4O5/c1-11-3-4-13(8-15(11)21)23-19(27)20(28)25-24-12(2)7-18(26)22-14-5-6-16-17(9-14)30-10-29-16/h3-6,8-9H,7,10H2,1-2H3,(H,22,26)(H,23,27)(H,25,28)/b24-12-
InChIKeyOQOCFDIDBHQWHU-MSXFZWOLSA-N
MW430.85 g/mol
LogP2.84
Rot. Bonds5

About N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide

N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide (PubChem CID 6020360) has the molecular formula C20H19ClN4O5 and a molecular weight of 430.85 g/mol. Its IUPAC name is N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
PubChem CID6020360
Molecular FormulaC20H19ClN4O5
Molecular Weight430.85 g/mol
Exact Mass430.10
IUPAC NameN'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
SMILESC/C(CC(=O)Nc1ccc2c(c1)OCO2)=N/NC(=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H19ClN4O5/c1-11-3-4-13(8-15(11)21)23-19(27)20(28)25-24-12(2)7-18(26)22-14-5-6-16-17(9-14)30-10-29-16/h3-6,8-9H,7,10H2,1-2H3,(H,22,26)(H,23,27)(H,25,28)/b24-12-
InChIKeyOQOCFDIDBHQWHU-MSXFZWOLSA-N
XLogP2.84
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-N'-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 171979042
N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 129441113
N-(1,3-benzodioxol-5-yl)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4282772
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 98155811
N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 51064207
2-chloro-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3105547
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113163297
2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3790241
(3E)-N-(3-chloro-4-methylphenyl)-3-[[2-(4-phenylphenyl)acetyl]hydrazinylidene]butanamide
CID 171978918
(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 17384616
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide
CID 90497892
(3Z)-N-(3-chloro-4-methylphenyl)-3-(3-phenylpropanoylhydrazinylidene)butanamide
CID 6041509

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide (CID 6020360) is N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide is C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N/NC(=O)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide?
The InChIKey is OQOCFDIDBHQWHU-MSXFZWOLSA-N. The full InChI is InChI=1S/C20H19ClN4O5/c1-11-3-4-13(8-15(11)21)23-19(27)20(28)25-24-12(2)7-18(26)22-14-5-6-16-17(9-14)30-10-29-16/h3-6,8-9H,7,10H2,1-2H3,(H,22,26)(H,23,27)(H,25,28)/b24-12-.
What are the key properties of N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide?
N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide has a molecular weight of 430.85 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide is sourced from PubChem (CID 6020360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).