N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide

C17H21N3O — CID 144683187

IUPACN-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1/N=C(NC(=C)C)\C(C)=C/C
InChIInChI=1S/C17H21N3O/c1-6-13(5)17(18-12(3)4)20-15-11-9-8-10-14(15)19-16(21)7-2/h6-11H,2-3H2,1,4-5H3,(H,18,20)(H,19,21)/b13-6-
InChIKeyTUIJNOZCCNDRQF-MLPAPPSSSA-N
MW283.38 g/mol
LogP3.93
Rot. Bonds5

About N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide

N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide (PubChem CID 144683187) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide
PubChem CID144683187
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1/N=C(NC(=C)C)\C(C)=C/C
InChIInChI=1S/C17H21N3O/c1-6-13(5)17(18-12(3)4)20-15-11-9-8-10-14(15)19-16(21)7-2/h6-11H,2-3H2,1,4-5H3,(H,18,20)(H,19,21)/b13-6-
InChIKeyTUIJNOZCCNDRQF-MLPAPPSSSA-N
XLogP3.93
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butane;4-butoxy-2-methoxy-1-methylbenzene;ethane;(E)-2-[N'-[2-(prop-2-enoylamino)phenyl]-N-prop-1-en-2-ylcarbamimidoyl]but-2-enamide
CID 144683217
N-(2-phenyldiazenylphenyl)prop-2-enamide;prop-2-enamide
CID 175273963
N-(2-propan-2-ylphenyl)prop-2-enamide
CID 23202677
N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane
CID 145208036
N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide
CID 91082426
N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide
CID 146515975
N-(2-aminophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 145298068
N-[2-(2-chloropropan-2-yl)phenyl]prop-2-enamide
CID 141155435
N-(2-butan-2-ylphenyl)prop-2-enamide
CID 60778016
N-[2-(methylideneamino)phenyl]acetamide
CID 134593356
bis[2-(prop-2-enoylamino)phenyl] hydrogen phosphate
CID 68547642
N-(2-tridecylphenyl)prop-2-enamide
CID 175316873

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide (CID 144683187) is N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1/N=C(NC(=C)C)\C(C)=C/C.
What is the InChIKey of N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide?
The InChIKey is TUIJNOZCCNDRQF-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H21N3O/c1-6-13(5)17(18-12(3)4)20-15-11-9-8-10-14(15)19-16(21)7-2/h6-11H,2-3H2,1,4-5H3,(H,18,20)(H,19,21)/b13-6-.
What are the key properties of N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide?
N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide has a molecular weight of 283.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 144683187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).