N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen

C26H33FN4O4 — CID 143565966

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen
SMILESCCC(C)(C)Oc1cc(Oc2cc(F)ccc2C(=O)N2CCC2)cc(C(=O)/N=C(N)/C=C\NC)c1.[H][H]
InChIInChI=1S/C26H31FN4O4.H2/c1-5-26(2,3)35-20-14-17(24(32)30-23(28)9-10-29-4)13-19(16-20)34-22-15-18(27)7-8-21(22)25(33)31-11-6-12-31;/h7-10,13-16,29H,5-6,11-12H2,1-4H3,(H2,28,30,32);1H/b10-9-;
InChIKeyWPWBOAYOHFZWJO-KVVVOXFISA-N
MW484.57 g/mol
LogP4.51
Rot. Bonds9

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen (PubChem CID 143565966) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen
PubChem CID143565966
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen
SMILESCCC(C)(C)Oc1cc(Oc2cc(F)ccc2C(=O)N2CCC2)cc(C(=O)/N=C(N)/C=C\NC)c1.[H][H]
InChIInChI=1S/C26H31FN4O4.H2/c1-5-26(2,3)35-20-14-17(24(32)30-23(28)9-10-29-4)13-19(16-20)34-22-15-18(27)7-8-21(22)25(33)31-11-6-12-31;/h7-10,13-16,29H,5-6,11-12H2,1-4H3,(H2,28,30,32);1H/b10-9-;
InChIKeyWPWBOAYOHFZWJO-KVVVOXFISA-N
XLogP4.51
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-ethyl-3-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2-methylpropan-2-yl)oxy]benzamide
CID 143566083
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 143406449
2-(azetidine-1-carbonyl)-5-fluorobenzamide
CID 70098132
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methyl-5-[(2-methylpropan-2-yl)oxy]benzamide
CID 143565982
1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 62074859
1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 115745793
N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide
CID 143336336
(4-fluoro-2-iodophenyl)-piperidin-1-ylmethanone
CID 103615017
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate
CID 143566165

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen?
The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen (CID 143565966) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen is CCC(C)(C)Oc1cc(Oc2cc(F)ccc2C(=O)N2CCC2)cc(C(=O)/N=C(N)/C=C\NC)c1.[H][H].
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen?
The InChIKey is WPWBOAYOHFZWJO-KVVVOXFISA-N. The full InChI is InChI=1S/C26H31FN4O4.H2/c1-5-26(2,3)35-20-14-17(24(32)30-23(28)9-10-29-4)13-19(16-20)34-22-15-18(27)7-8-21(22)25(33)31-11-6-12-31;/h7-10,13-16,29H,5-6,11-12H2,1-4H3,(H2,28,30,32);1H/b10-9-;.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen has a molecular weight of 484.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen is sourced from PubChem (CID 143565966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).