N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide

C15H19ClN4O4 — CID 7224803

IUPACN-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
SMILESCC[C@@H](C)NC(=O)C/C(C)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H19ClN4O4/c1-4-9(2)17-14(21)7-10(3)18-19-15(22)11-5-6-13(20(23)24)12(16)8-11/h5-6,8-9H,4,7H2,1-3H3,(H,17,21)(H,19,22)/b18-10-/t9-/m1/s1
InChIKeyJZICTIRQIQRTQI-HXOGEXJKSA-N
MW354.79 g/mol
LogP2.66
Rot. Bonds7

About N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide

N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide (PubChem CID 7224803) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
PubChem CID7224803
Molecular FormulaC15H19ClN4O4
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC NameN-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
SMILESCC[C@@H](C)NC(=O)C/C(C)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C15H19ClN4O4/c1-4-9(2)17-14(21)7-10(3)18-19-15(22)11-5-6-13(20(23)24)12(16)8-11/h5-6,8-9H,4,7H2,1-3H3,(H,17,21)(H,19,22)/b18-10-/t9-/m1/s1
InChIKeyJZICTIRQIQRTQI-HXOGEXJKSA-N
XLogP2.66
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.66
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-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501897
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 16760917
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 98155821
3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 171979108
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide
CID 923552
N-[(E)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 98157343
3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 51064209

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide (CID 7224803) is N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide is CC[C@@H](C)NC(=O)C/C(C)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide?
The InChIKey is JZICTIRQIQRTQI-HXOGEXJKSA-N. The full InChI is InChI=1S/C15H19ClN4O4/c1-4-9(2)17-14(21)7-10(3)18-19-15(22)11-5-6-13(20(23)24)12(16)8-11/h5-6,8-9H,4,7H2,1-3H3,(H,17,21)(H,19,22)/b18-10-/t9-/m1/s1.
What are the key properties of N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide?
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide has a molecular weight of 354.79 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide is sourced from PubChem (CID 7224803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).