N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide

C18H16ClN5O5 — CID 6154320

IUPACN-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
SMILESC/C(CC(=O)Nc1ccc(C(N)=O)cc1)=N/NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H16ClN5O5/c1-10(8-16(25)21-13-5-2-11(3-6-13)17(20)26)22-23-18(27)12-4-7-15(24(28)29)14(19)9-12/h2-7,9H,8H2,1H3,(H2,20,26)(H,21,25)(H,23,27)/b22-10-
InChIKeyWOQSSTKSQYNWHO-YVNNLAQVSA-N
MW417.81 g/mol
LogP2.48
Rot. Bonds7

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

N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide (PubChem CID 6154320) has the molecular formula C18H16ClN5O5 and a molecular weight of 417.81 g/mol. Its IUPAC name is N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
PubChem CID6154320
Molecular FormulaC18H16ClN5O5
Molecular Weight417.81 g/mol
Exact Mass417.08
IUPAC NameN-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
SMILESC/C(CC(=O)Nc1ccc(C(N)=O)cc1)=N/NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H16ClN5O5/c1-10(8-16(25)21-13-5-2-11(3-6-13)17(20)26)22-23-18(27)12-4-7-15(24(28)29)14(19)9-12/h2-7,9H,8H2,1H3,(H2,20,26)(H,21,25)(H,23,27)/b22-10-
InChIKeyWOQSSTKSQYNWHO-YVNNLAQVSA-N
XLogP2.48
TPSA156.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
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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
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3-chloro-N-[(E)-[4-(2,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 16760917
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
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3-chloro-N-[(E)-[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
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4-[[(3E)-3-[(4-acetamidobenzoyl)hydrazinylidene]butanoyl]amino]benzamide
CID 6186119
N-[(Z)-[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 7224803
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501890
N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6246412
3-chloro-N-[(E)-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 51064209
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide (CID 6154320) is N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide is C/C(CC(=O)Nc1ccc(C(N)=O)cc1)=N/NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide?
The InChIKey is WOQSSTKSQYNWHO-YVNNLAQVSA-N. The full InChI is InChI=1S/C18H16ClN5O5/c1-10(8-16(25)21-13-5-2-11(3-6-13)17(20)26)22-23-18(27)12-4-7-15(24(28)29)14(19)9-12/h2-7,9H,8H2,1H3,(H2,20,26)(H,21,25)(H,23,27)/b22-10-.
What are the key properties of N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide?
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide has a molecular weight of 417.81 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide is sourced from PubChem (CID 6154320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).