N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide

C22H30FN3O — CID 142583958

IUPACN-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide
SMILESC=Cc1ccc(/C(=C/C)N(C)/C=C/CC)cc1/N=C(\C)NC(=O)C(C)(C)F
InChIInChI=1S/C22H30FN3O/c1-8-11-14-26(7)20(10-3)18-13-12-17(9-2)19(15-18)24-16(4)25-21(27)22(5,6)23/h9-15H,2,8H2,1,3-7H3,(H,24,25,27)/b14-11+,20-10-
InChIKeyKBGBKBGGEJYQAS-PMBAJILPSA-N
MW371.50 g/mol
LogP5.46
Rot. Bonds7

About N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide

N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide (PubChem CID 142583958) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide
PubChem CID142583958
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC NameN-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide
SMILESC=Cc1ccc(/C(=C/C)N(C)/C=C/CC)cc1/N=C(\C)NC(=O)C(C)(C)F
InChIInChI=1S/C22H30FN3O/c1-8-11-14-26(7)20(10-3)18-13-12-17(9-2)19(15-18)24-16(4)25-21(27)22(5,6)23/h9-15H,2,8H2,1,3-7H3,(H,24,25,27)/b14-11+,20-10-
InChIKeyKBGBKBGGEJYQAS-PMBAJILPSA-N
XLogP5.46
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]ethanone
CID 143306088
4-but-1-enyl-1,2-bis(ethenyl)benzene
CID 154450625
ethane;3-ethenyl-4-(methylamino)benzoic acid
CID 145311632
ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate
CID 142866709
2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone
CID 67924408
1-(4-ethenyl-3-methoxyphenyl)-4-fluoro-2-(methylamino)butan-1-one
CID 168924079
1-(4-amino-3-ethenylphenyl)propan-1-one
CID 175309037
N-[4-[3,4-bis(ethenyl)phenyl]-2,4-dimethylpentan-2-yl]acetamide;ethane
CID 143775183
2-ethenyl-4-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N-methylaniline
CID 144602358
1-(4-ethenylphenyl)pent-2-en-1-one
CID 173330480
1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate
CID 139915858
2-[(E)-2-carboxyprop-1-enyl]-5-(diethylamino)phenolate
CID 54708742

Frequently Asked Questions

What is the IUPAC name of N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide?
The IUPAC name of N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide (CID 142583958) is N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide.
What is the SMILES notation for N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide?
The canonical SMILES for N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide is C=Cc1ccc(/C(=C/C)N(C)/C=C/CC)cc1/N=C(\C)NC(=O)C(C)(C)F.
What is the InChIKey of N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide?
The InChIKey is KBGBKBGGEJYQAS-PMBAJILPSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-8-11-14-26(7)20(10-3)18-13-12-17(9-2)19(15-18)24-16(4)25-21(27)22(5,6)23/h9-15H,2,8H2,1,3-7H3,(H,24,25,27)/b14-11+,20-10-.
What are the key properties of N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide?
N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide has a molecular weight of 371.50 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[5-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-2-ethenylphenyl]-C-methylcarbonimidoyl]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 142583958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).