N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

C21H26N4O4 — CID 5044458

IUPACN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESCC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O4/c1-13(23-24-20(27)17-2-4-18(5-3-17)25(28)29)6-19(26)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-5,14-16H,6-12H2,1H3,(H,22,26)(H,24,27)
InChIKeyMKTAALKMUMIPPS-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.18
Rot. Bonds6

About N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide

N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (PubChem CID 5044458) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
PubChem CID5044458
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
SMILESCC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N4O4/c1-13(23-24-20(27)17-2-4-18(5-3-17)25(28)29)6-19(26)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-5,14-16H,6-12H2,1H3,(H,22,26)(H,24,27)
InChIKeyMKTAALKMUMIPPS-UHFFFAOYSA-N
XLogP3.18
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.18
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

N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-fluorobenzamide
CID 3108550
4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4534624
1-(1-adamantyl)-3-[1-(4-nitrophenyl)ethylideneamino]urea
CID 3503647
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3108558
4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
CID 3458795
4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692
N-(1-adamantyl)-4-(4-nitroanilino)butanamide
CID 29198313
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274
N-[(Z)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-nitrobenzamide
CID 98743453

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The IUPAC name of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide (CID 5044458) is N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The canonical SMILES for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is CC(CC(=O)NC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
The InChIKey is MKTAALKMUMIPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13(23-24-20(27)17-2-4-18(5-3-17)25(28)29)6-19(26)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-5,14-16H,6-12H2,1H3,(H,22,26)(H,24,27).
What are the key properties of N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide?
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide has a molecular weight of 398.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 5044458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).