N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide

C22H35N3O2 — CID 4549541

IUPACN-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide
SMILESCCCCCCCCCCCC(=O)NN=C(C)CC(=O)Nc1ccccc1
InChIInChI=1S/C22H35N3O2/c1-3-4-5-6-7-8-9-10-14-17-21(26)25-24-19(2)18-22(27)23-20-15-12-11-13-16-20/h11-13,15-16H,3-10,14,17-18H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyMMRKVDIGKJSFKN-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.43
Rot. Bonds14

About N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide

N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide (PubChem CID 4549541) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide.

Molecular Properties

Compound NameN-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide
PubChem CID4549541
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC NameN-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide
SMILESCCCCCCCCCCCC(=O)NN=C(C)CC(=O)Nc1ccccc1
InChIInChI=1S/C22H35N3O2/c1-3-4-5-6-7-8-9-10-14-17-21(26)25-24-19(2)18-22(27)23-20-15-12-11-13-16-20/h11-13,15-16H,3-10,14,17-18H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyMMRKVDIGKJSFKN-UHFFFAOYSA-N
XLogP5.43
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N'-[(Z)-butan-2-ylideneamino]-N-phenylbutanediamide
CID 5333667
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
N-[(Z)-[4-(4-ethoxyanilino)-4-oxobutan-2-ylidene]amino]pentanamide
CID 6104390
N-(pentan-2-ylideneamino)undecanamide
CID 3423517
N-(hexan-2-ylideneamino)heptanamide
CID 4616391
N-(hexan-2-ylideneamino)octanamide
CID 4148475
N-[[4-(3,4-dimethylanilino)-4-oxobutan-2-ylidene]amino]pentanamide
CID 3923948
formamide;N-phenylheptanamide
CID 143464966
5-oxo-N-phenylheptadecanamide
CID 3308902

Frequently Asked Questions

What is the IUPAC name of N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide?
The IUPAC name of N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide (CID 4549541) is N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide.
What is the SMILES notation for N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide?
The canonical SMILES for N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide is CCCCCCCCCCCC(=O)NN=C(C)CC(=O)Nc1ccccc1.
What is the InChIKey of N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide?
The InChIKey is MMRKVDIGKJSFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-3-4-5-6-7-8-9-10-14-17-21(26)25-24-19(2)18-22(27)23-20-15-12-11-13-16-20/h11-13,15-16H,3-10,14,17-18H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide?
N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide has a molecular weight of 373.54 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-anilino-4-oxobutan-2-ylidene)amino]dodecanamide is sourced from PubChem (CID 4549541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).