N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide

C27H34N4O4 — CID 143565949

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCCC3)cc2)c(C)c(OC(C)(C)C)c1
InChIInChI=1S/C27H34N4O4/c1-18-22(34-21-10-8-19(9-11-21)26(33)31-14-6-7-15-31)16-20(17-23(18)35-27(2,3)4)25(32)30-24(28)12-13-29-5/h8-13,16-17,29H,6-7,14-15H2,1-5H3,(H2,28,30,32)/b13-12-
InChIKeyMYXFLQQEKSCLPB-SEYXRHQNSA-N
MW478.59 g/mol
LogP4.43
Rot. Bonds7

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide (PubChem CID 143565949) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
PubChem CID143565949
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCCC3)cc2)c(C)c(OC(C)(C)C)c1
InChIInChI=1S/C27H34N4O4/c1-18-22(34-21-10-8-19(9-11-21)26(33)31-14-6-7-15-31)16-20(17-23(18)35-27(2,3)4)25(32)30-24(28)12-13-29-5/h8-13,16-17,29H,6-7,14-15H2,1-5H3,(H2,28,30,32)/b13-12-
InChIKeyMYXFLQQEKSCLPB-SEYXRHQNSA-N
XLogP4.43
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.43
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
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide;molecular hydrogen
CID 143406448
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
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-butan-2-yl]oxybenzamide
CID 143391745
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzamide
CID 143391758
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide
CID 143406466
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 143391772
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(piperidine-1-carbonyl)phenyl] methanesulfinate
CID 20715962
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
[3-(4-methoxyphenoxy)-4-(4-methoxyphenyl)phenyl]-piperidin-1-ylmethanone
CID 23264012

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide?
The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide (CID 143565949) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(=O)N3CCCC3)cc2)c(C)c(OC(C)(C)C)c1.
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide?
The InChIKey is MYXFLQQEKSCLPB-SEYXRHQNSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18-22(34-21-10-8-19(9-11-21)26(33)31-14-6-7-15-31)16-20(17-23(18)35-27(2,3)4)25(32)30-24(28)12-13-29-5/h8-13,16-17,29H,6-7,14-15H2,1-5H3,(H2,28,30,32)/b13-12-.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide has a molecular weight of 478.59 g/mol, XLogP of 4.43, 7 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]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide is sourced from PubChem (CID 143565949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).