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

C23H30N4O3 — CID 4534624

IUPAC4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=C(C)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H30N4O3/c1-14(26-27-22(30)19-3-5-20(6-4-19)24-15(2)28)7-21(29)25-23-11-16-8-17(12-23)10-18(9-16)13-23/h3-6,16-18H,7-13H2,1-2H3,(H,24,28)(H,25,29)(H,27,30)
InChIKeyMMJDVZCUXNJVMI-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.23
Rot. Bonds6

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

4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 4534624) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID4534624
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=C(C)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H30N4O3/c1-14(26-27-22(30)19-3-5-20(6-4-19)24-15(2)28)7-21(29)25-23-11-16-8-17(12-23)10-18(9-16)13-23/h3-6,16-18H,7-13H2,1-2H3,(H,24,28)(H,25,29)(H,27,30)
InChIKeyMMJDVZCUXNJVMI-UHFFFAOYSA-N
XLogP3.23
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(1-adamantyl)benzamide
CID 7732501
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 5044458
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
CID 3108558
4-acetamido-N-[(E)-[4-(cyclopentylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6088595
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide
CID 3108554
4-[[(3E)-3-[(4-acetamidobenzoyl)hydrazinylidene]butanoyl]amino]benzamide
CID 6186119
N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 171979000
N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-4-aminobenzamide
CID 9071087
[2-(1-adamantylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608512
4-acetamido-N-[(Z)-hexan-2-ylideneamino]benzamide
CID 6134713
4-(1-adamantylcarbamoylamino)-N-propylbenzamide
CID 17180776

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide (CID 4534624) is 4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide is CC(=O)Nc1ccc(C(=O)NN=C(C)CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is MMJDVZCUXNJVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-14(26-27-22(30)19-3-5-20(6-4-19)24-15(2)28)7-21(29)25-23-11-16-8-17(12-23)10-18(9-16)13-23/h3-6,16-18H,7-13H2,1-2H3,(H,24,28)(H,25,29)(H,27,30).
What are the key properties of 4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide?
4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 410.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 4534624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).