N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide

C17H23ClN4O3 — CID 129441113

IUPACN'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
SMILESCC[C@@H](C)NC(=O)CC(C)=NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C17H23ClN4O3/c1-5-11(3)19-15(23)8-12(4)21-22-17(25)16(24)20-13-7-6-10(2)14(18)9-13/h6-7,9,11H,5,8H2,1-4H3,(H,19,23)(H,20,24)(H,22,25)/t11-/m1/s1
InChIKeyXQTVTRSDIKKKEI-LLVKDONJSA-N
MW366.85 g/mol
LogP2.38
Rot. Bonds6

About N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide

N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide (PubChem CID 129441113) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
PubChem CID129441113
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC NameN'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
SMILESCC[C@@H](C)NC(=O)CC(C)=NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C17H23ClN4O3/c1-5-11(3)19-15(23)8-12(4)21-22-17(25)16(24)20-13-7-6-10(2)14(18)9-13/h6-7,9,11H,5,8H2,1-4H3,(H,19,23)(H,20,24)(H,22,25)/t11-/m1/s1
InChIKeyXQTVTRSDIKKKEI-LLVKDONJSA-N
XLogP2.38
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 6020360
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-(2-nitroanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 98155811
N'-butan-2-yl-N-(3,4-dimethylphenyl)oxamide
CID 3102423
N'-butan-2-yl-N-(3,4-dimethylphenyl)propanediamide
CID 108941829
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 51064207
N-(3-chloro-4-methylphenyl)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]oxamide
CID 135722639
N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide
CID 546204
N-butan-2-yl-3-(2-methylpropanoylhydrazinylidene)butanamide
CID 5019181
N-[(Z)-[4-(butan-2-ylamino)-4-oxobutan-2-ylidene]amino]-2-methylbenzamide
CID 46501812
(3Z)-N-(3-chloro-4-methylphenyl)-3-(3-phenylpropanoylhydrazinylidene)butanamide
CID 6041509

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide?
The IUPAC name of N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide (CID 129441113) is N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide.
What is the SMILES notation for N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide?
The canonical SMILES for N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide is CC[C@@H](C)NC(=O)CC(C)=NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide?
The InChIKey is XQTVTRSDIKKKEI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23ClN4O3/c1-5-11(3)19-15(23)8-12(4)21-22-17(25)16(24)20-13-7-6-10(2)14(18)9-13/h6-7,9,11H,5,8H2,1-4H3,(H,19,23)(H,20,24)(H,22,25)/t11-/m1/s1.
What are the key properties of N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide?
N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide has a molecular weight of 366.85 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide is sourced from PubChem (CID 129441113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).